1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one

C107H112N8O6S4 — CID 159165752

IUPAC1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one
SMILESCC(C)c1cccc(Cc2cccc(-c3ccc(C(=O)CC(C)c4ccccc4)s3)c2)c1.CC(C)c1cccc(Cc2cccc(-c3ccc(C(=O)N4Cc5ccccc5C4)s3)c2)c1.CC1CCN(C(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)C1.CCC1CCC(C)N(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1
InChIInChI=1S/C30H30OS.C29H27NOS.C25H30N4O2S.C23H25N3O2S/c1-21(2)26-13-7-9-23(19-26)18-24-10-8-14-27(20-24)29-15-16-30(32-29)28(31)17-22(3)25-11-5-4-6-12-25;1-20(2)23-11-5-7-21(16-23)15-22-8-6-12-24(17-22)27-13-14-28(32-27)29(31)30-18-25-9-3-4-10-26(25)19-30;1-4-18-9-8-16(2)29(15-18)24(31)23-11-10-22(32-23)21-12-13-26-25(28-21)27-20-7-5-6-19(14-20)17(3)30;1-15-9-11-26(14-15)23(28)21-7-6-20(29-21)19-8-10-24-22(25-19)13-17-4-3-5-18(12-17)16(2)27/h4-16,19-22H,17-18H2,1-3H3;3-14,16-17,20H,15,18-19H2,1-2H3;5-7,10-14,16-18,30H,4,8-9,15H2,1-3H3,(H,26,27,28);3-8,10,12,15-16,27H,9,11,13-14H2,1-2H3
InChIKeyKLAXTOUWWKPHLY-UHFFFAOYSA-N
MW1734.39 g/mol
LogP25.77
Rot. Bonds24

About 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one

1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one (PubChem CID 159165752) has the molecular formula C107H112N8O6S4 and a molecular weight of 1734.39 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one
PubChem CID159165752
Molecular FormulaC107H112N8O6S4
Molecular Weight1734.39 g/mol
Exact Mass1732.76
IUPAC Name1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one
SMILESCC(C)c1cccc(Cc2cccc(-c3ccc(C(=O)CC(C)c4ccccc4)s3)c2)c1.CC(C)c1cccc(Cc2cccc(-c3ccc(C(=O)N4Cc5ccccc5C4)s3)c2)c1.CC1CCN(C(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)C1.CCC1CCC(C)N(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1
InChIInChI=1S/C30H30OS.C29H27NOS.C25H30N4O2S.C23H25N3O2S/c1-21(2)26-13-7-9-23(19-26)18-24-10-8-14-27(20-24)29-15-16-30(32-29)28(31)17-22(3)25-11-5-4-6-12-25;1-20(2)23-11-5-7-21(16-23)15-22-8-6-12-24(17-22)27-13-14-28(32-27)29(31)30-18-25-9-3-4-10-26(25)19-30;1-4-18-9-8-16(2)29(15-18)24(31)23-11-10-22(32-23)21-12-13-26-25(28-21)27-20-7-5-6-19(14-20)17(3)30;1-15-9-11-26(14-15)23(28)21-7-6-20(29-21)19-8-10-24-22(25-19)13-17-4-3-5-18(12-17)16(2)27/h4-16,19-22H,17-18H2,1-3H3;3-14,16-17,20H,15,18-19H2,1-2H3;5-7,10-14,16-18,30H,4,8-9,15H2,1-3H3,(H,26,27,28);3-8,10,12,15-16,27H,9,11,13-14H2,1-2H3
InChIKeyKLAXTOUWWKPHLY-UHFFFAOYSA-N
XLogP25.77
TPSA182.05 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.39
LogP ≤ 525.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one with MolForge

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Related Compounds

1,3-Dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone
CID 59468453
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-1-ylethyl)thiophene-2-carboxamide
CID 59468550
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1R)-1-naphthalen-1-ylethyl]thiophene-2-carboxamide
CID 59607322
[5-[2-[3-(1-Hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 68260512
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone
CID 157232108
2-(5-acetylthiophen-2-yl)acetic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetate;2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid;2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methyl-N-phenylacetamide;1-[5-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]thiophen-2-yl]ethanone
CID 157284490
N-(4-hydroxybutyl)-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[3-(hydroxymethyl)phenyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-(1H-indol-6-ylmethyl)-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(methanesulfonamido)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 157288494
[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
CID 157420856
1,3-Dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 157434599
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 157437469
N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;2-(cyclopropylmethyl)-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one;2-ethyl-1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]hex-5-yn-1-one
CID 157770827
1-[5-[2-[3-[(4-hydroxycyclohexyl)methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one;1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-(3-methylphenyl)propan-1-one;(3S)-1-[5-[2-[3-[[4-(2-hydroxyethyl)cyclohexyl]methyl]anilino]pyrimidin-4-yl]thiophen-2-yl]-3-phenylbutan-1-one
CID 157775399

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one (CID 159165752) is 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one is CC(C)c1cccc(Cc2cccc(-c3ccc(C(=O)CC(C)c4ccccc4)s3)c2)c1.CC(C)c1cccc(Cc2cccc(-c3ccc(C(=O)N4Cc5ccccc5C4)s3)c2)c1.CC1CCN(C(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)C1.CCC1CCC(C)N(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one?
The InChIKey is KLAXTOUWWKPHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30OS.C29H27NOS.C25H30N4O2S.C23H25N3O2S/c1-21(2)26-13-7-9-23(19-26)18-24-10-8-14-27(20-24)29-15-16-30(32-29)28(31)17-22(3)25-11-5-4-6-12-25;1-20(2)23-11-5-7-21(16-23)15-22-8-6-12-24(17-22)27-13-14-28(32-27)29(31)30-18-25-9-3-4-10-26(25)19-30;1-4-18-9-8-16(2)29(15-18)24(31)23-11-10-22(32-23)21-12-13-26-25(28-21)27-20-7-5-6-19(14-20)17(3)30;1-15-9-11-26(14-15)23(28)21-7-6-20(29-21)19-8-10-24-22(25-19)13-17-4-3-5-18(12-17)16(2)27/h4-16,19-22H,17-18H2,1-3H3;3-14,16-17,20H,15,18-19H2,1-2H3;5-7,10-14,16-18,30H,4,8-9,15H2,1-3H3,(H,26,27,28);3-8,10,12,15-16,27H,9,11,13-14H2,1-2H3.
What are the key properties of 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one?
1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one has a molecular weight of 1734.39 g/mol, XLogP of 25.77, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone;3-phenyl-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]butan-1-one is sourced from PubChem (CID 159165752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).