6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide

C31H29N5O3S2 — CID 123203392

IUPAC6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide
SMILESCC1=C(C)SC=C(C(=O)Nc2cc(-c3ccnc4c3ccn4S(=O)(=O)c3ccc(C)cc3)cc3c2cnn3C)CC1
InChIInChI=1S/C31H29N5O3S2/c1-19-5-9-24(10-6-19)41(38,39)36-14-12-26-25(11-13-32-30(26)36)23-15-28(27-17-33-35(4)29(27)16-23)34-31(37)22-8-7-20(2)21(3)40-18-22/h5-6,9-18H,7-8H2,1-4H3,(H,34,37)
InChIKeyLUBXVYXFBLXAGR-UHFFFAOYSA-N
MW583.74 g/mol
LogP6.78
Rot. Bonds5

About 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide

6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide (PubChem CID 123203392) has the molecular formula C31H29N5O3S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide.

Molecular Properties

Compound Name6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide
PubChem CID123203392
Molecular FormulaC31H29N5O3S2
Molecular Weight583.74 g/mol
Exact Mass583.17
IUPAC Name6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide
SMILESCC1=C(C)SC=C(C(=O)Nc2cc(-c3ccnc4c3ccn4S(=O)(=O)c3ccc(C)cc3)cc3c2cnn3C)CC1
InChIInChI=1S/C31H29N5O3S2/c1-19-5-9-24(10-6-19)41(38,39)36-14-12-26-25(11-13-32-30(26)36)23-15-28(27-17-33-35(4)29(27)16-23)34-31(37)22-8-7-20(2)21(3)40-18-22/h5-6,9-18H,7-8H2,1-4H3,(H,34,37)
InChIKeyLUBXVYXFBLXAGR-UHFFFAOYSA-N
XLogP6.78
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide with MolForge

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Related Compounds

N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 117074121
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785
1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea
CID 68995209
6-methyl-N-[1-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)indazol-4-yl]pyridine-2-carboxamide
CID 44540496
1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine
CID 155654948
1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde
CID 155654927
1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea
CID 68997056
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine
CID 155654954
2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
CID 58691725
1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 58896995
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide?
The IUPAC name of 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide (CID 123203392) is 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide.
What is the SMILES notation for 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide?
The canonical SMILES for 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide is CC1=C(C)SC=C(C(=O)Nc2cc(-c3ccnc4c3ccn4S(=O)(=O)c3ccc(C)cc3)cc3c2cnn3C)CC1.
What is the InChIKey of 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide?
The InChIKey is LUBXVYXFBLXAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S2/c1-19-5-9-24(10-6-19)41(38,39)36-14-12-26-25(11-13-32-30(26)36)23-15-28(27-17-33-35(4)29(27)16-23)34-31(37)22-8-7-20(2)21(3)40-18-22/h5-6,9-18H,7-8H2,1-4H3,(H,34,37).
What are the key properties of 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide?
6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide has a molecular weight of 583.74 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-N-[1-methyl-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]indazol-4-yl]-4,5-dihydrothiepine-3-carboxamide is sourced from PubChem (CID 123203392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).