ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one

C104H106N10O5S4 — CID 159318230

IUPACethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one
SMILESCC.CC.CC.CC.CC.CN1C(=O)c2ccccc2C1c1ccc(-c2ccccc2)cc1.CN1C(=O)c2ccccc2C1c1ccc(-c2ccncc2)cc1.CN1C(=O)c2ccccc2C1c1ccc(-c2cnccn2)cc1.Cc1nc(-c2ccc(C3c4ccccc4C(=O)N3C)s2)cs1.Cc1nc(-c2ccc(C3c4ccccc4C(=O)N3C)s2)cs1
InChIInChI=1S/C21H17NO.C20H16N2O.C19H15N3O.2C17H14N2OS2.5C2H6/c1-22-20(18-9-5-6-10-19(18)21(22)23)17-13-11-16(12-14-17)15-7-3-2-4-8-15;1-22-19(17-4-2-3-5-18(17)20(22)23)16-8-6-14(7-9-16)15-10-12-21-13-11-15;1-22-18(15-4-2-3-5-16(15)19(22)23)14-8-6-13(7-9-14)17-12-20-10-11-21-17;2*1-10-18-13(9-21-10)14-7-8-15(22-14)16-11-5-3-4-6-12(11)17(20)19(16)2;5*1-2/h2-14,20H,1H3;2-13,19H,1H3;2-12,18H,1H3;2*3-9,16H,1-2H3;5*1-2H3
InChIKeyLDKRCXXRMJAFCK-UHFFFAOYSA-N
MW1704.32 g/mol
LogP25.61
Rot. Bonds10

About ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one

ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one (PubChem CID 159318230) has the molecular formula C104H106N10O5S4 and a molecular weight of 1704.32 g/mol. Its IUPAC name is ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Nameethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one
PubChem CID159318230
Molecular FormulaC104H106N10O5S4
Molecular Weight1704.32 g/mol
Exact Mass1702.72
IUPAC Nameethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one
SMILESCC.CC.CC.CC.CC.CN1C(=O)c2ccccc2C1c1ccc(-c2ccccc2)cc1.CN1C(=O)c2ccccc2C1c1ccc(-c2ccncc2)cc1.CN1C(=O)c2ccccc2C1c1ccc(-c2cnccn2)cc1.Cc1nc(-c2ccc(C3c4ccccc4C(=O)N3C)s2)cs1.Cc1nc(-c2ccc(C3c4ccccc4C(=O)N3C)s2)cs1
InChIInChI=1S/C21H17NO.C20H16N2O.C19H15N3O.2C17H14N2OS2.5C2H6/c1-22-20(18-9-5-6-10-19(18)21(22)23)17-13-11-16(12-14-17)15-7-3-2-4-8-15;1-22-19(17-4-2-3-5-18(17)20(22)23)16-8-6-14(7-9-16)15-10-12-21-13-11-15;1-22-18(15-4-2-3-5-16(15)19(22)23)14-8-6-13(7-9-14)17-12-20-10-11-21-17;2*1-10-18-13(9-21-10)14-7-8-15(22-14)16-11-5-3-4-6-12(11)17(20)19(16)2;5*1-2/h2-14,20H,1H3;2-13,19H,1H3;2-12,18H,1H3;2*3-9,16H,1-2H3;5*1-2H3
InChIKeyLDKRCXXRMJAFCK-UHFFFAOYSA-N
XLogP25.61
TPSA166.00 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001704.32
LogP ≤ 525.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide
CID 53247513
N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide
CID 53247514
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 53247637
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 53245816
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 53247636
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 53247638
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide
CID 58294243
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide
CID 58294304
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-4-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-4-carboxamide
CID 58294335
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide
CID 58294376
N-[2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 75989756
4-(5-Methyl-4-octylthiophen-2-yl)-8-[5-(11-methyl-8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-4-octylthiophen-2-yl]-2,6-dioctylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 88853521

Frequently Asked Questions

What is the IUPAC name of ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one?
The IUPAC name of ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one (CID 159318230) is ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one?
The canonical SMILES for ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one is CC.CC.CC.CC.CC.CN1C(=O)c2ccccc2C1c1ccc(-c2ccccc2)cc1.CN1C(=O)c2ccccc2C1c1ccc(-c2ccncc2)cc1.CN1C(=O)c2ccccc2C1c1ccc(-c2cnccn2)cc1.Cc1nc(-c2ccc(C3c4ccccc4C(=O)N3C)s2)cs1.Cc1nc(-c2ccc(C3c4ccccc4C(=O)N3C)s2)cs1.
What is the InChIKey of ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one?
The InChIKey is LDKRCXXRMJAFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO.C20H16N2O.C19H15N3O.2C17H14N2OS2.5C2H6/c1-22-20(18-9-5-6-10-19(18)21(22)23)17-13-11-16(12-14-17)15-7-3-2-4-8-15;1-22-19(17-4-2-3-5-18(17)20(22)23)16-8-6-14(7-9-16)15-10-12-21-13-11-15;1-22-18(15-4-2-3-5-16(15)19(22)23)14-8-6-13(7-9-14)17-12-20-10-11-21-17;2*1-10-18-13(9-21-10)14-7-8-15(22-14)16-11-5-3-4-6-12(11)17(20)19(16)2;5*1-2/h2-14,20H,1H3;2-13,19H,1H3;2-12,18H,1H3;2*3-9,16H,1-2H3;5*1-2H3.
What are the key properties of ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one?
ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one has a molecular weight of 1704.32 g/mol, XLogP of 25.61, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 159318230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).