(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C33H27FN4O3S — CID 143273009

IUPAC(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESC=C(NCc1ccc(F)c(C)c1)c1cc(C(=O)N[C@H]2CCc3cc(C(=O)O)ccc32)nc(-c2csc3ccccc23)n1
InChIInChI=1S/C33H27FN4O3S/c1-18-13-20(7-11-26(18)34)16-35-19(2)28-15-29(37-31(36-28)25-17-42-30-6-4-3-5-24(25)30)32(39)38-27-12-9-21-14-22(33(40)41)8-10-23(21)27/h3-8,10-11,13-15,17,27,35H,2,9,12,16H2,1H3,(H,38,39)(H,40,41)/t27-/m0/s1
InChIKeyCYYOJXXOBQVSCA-MHZLTWQESA-N
MW578.67 g/mol
LogP6.68
Rot. Bonds8

About (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 143273009) has the molecular formula C33H27FN4O3S and a molecular weight of 578.67 g/mol. Its IUPAC name is (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID143273009
Molecular FormulaC33H27FN4O3S
Molecular Weight578.67 g/mol
Exact Mass578.18
IUPAC Name(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESC=C(NCc1ccc(F)c(C)c1)c1cc(C(=O)N[C@H]2CCc3cc(C(=O)O)ccc32)nc(-c2csc3ccccc23)n1
InChIInChI=1S/C33H27FN4O3S/c1-18-13-20(7-11-26(18)34)16-35-19(2)28-15-29(37-31(36-28)25-17-42-30-6-4-3-5-24(25)30)32(39)38-27-12-9-21-14-22(33(40)41)8-10-23(21)27/h3-8,10-11,13-15,17,27,35H,2,9,12,16H2,1H3,(H,38,39)(H,40,41)/t27-/m0/s1
InChIKeyCYYOJXXOBQVSCA-MHZLTWQESA-N
XLogP6.68
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Related Compounds

US11839613, Example 414
CID 135380798
US11839613, Example 389
CID 135380799
US11839613, Example 364
CID 135381831
US11839613, Example 369
CID 135381953
US11839613, Example 413
CID 135382055
US11839613, Example 378
CID 135382425
US11839613, Example 190
CID 135380882
US11839613, Example 204
CID 135382019
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11698612
1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25006377
(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686270

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 143273009) is (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is C=C(NCc1ccc(F)c(C)c1)c1cc(C(=O)N[C@H]2CCc3cc(C(=O)O)ccc32)nc(-c2csc3ccccc23)n1.
What is the InChIKey of (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is CYYOJXXOBQVSCA-MHZLTWQESA-N. The full InChI is InChI=1S/C33H27FN4O3S/c1-18-13-20(7-11-26(18)34)16-35-19(2)28-15-29(37-31(36-28)25-17-42-30-6-4-3-5-24(25)30)32(39)38-27-12-9-21-14-22(33(40)41)8-10-23(21)27/h3-8,10-11,13-15,17,27,35H,2,9,12,16H2,1H3,(H,38,39)(H,40,41)/t27-/m0/s1.
What are the key properties of (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 578.67 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[2-(1-benzothiophen-3-yl)-6-[1-[(4-fluoro-3-methylphenyl)methylamino]ethenyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 143273009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).