7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one

C25H24N4O4S2 — CID 118093904

IUPAC7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one
SMILESCCSc1c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)ccc2c1[nH]c(=O)n2C
InChIInChI=1S/C25H24N4O4S2/c1-5-34-23-18(10-11-20-21(23)26-25(31)28(20)4)19-14-27(3)24(30)22-17(19)12-13-29(22)35(32,33)16-8-6-15(2)7-9-16/h6-14H,5H2,1-4H3,(H,26,31)
InChIKeyRHSCRZQSMHWEIM-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.84
Rot. Bonds5

About 7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one

7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one (PubChem CID 118093904) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one
PubChem CID118093904
Molecular FormulaC25H24N4O4S2
Molecular Weight508.63 g/mol
Exact Mass508.12
IUPAC Name7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one
SMILESCCSc1c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)ccc2c1[nH]c(=O)n2C
InChIInChI=1S/C25H24N4O4S2/c1-5-34-23-18(10-11-20-21(23)26-25(31)28(20)4)19-14-27(3)24(30)22-17(19)12-13-29(22)35(32,33)16-8-6-15(2)7-9-16/h6-14H,5H2,1-4H3,(H,26,31)
InChIKeyRHSCRZQSMHWEIM-UHFFFAOYSA-N
XLogP3.84
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one
CID 118093968
4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 118093846
1-[3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 175923260
4-[5-(2-hydroxypropan-2-yl)-2-[2-oxo-5-[3-(piperidin-4-ylmethyl)azetidin-1-yl]-1-pyridinyl]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171082798
6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
CID 86721062
4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 155234551
4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171082673
methyl 5-[(3,5-difluoro-2-pyridinyl)amino]-4-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfonylmethyl)benzoate
CID 155072115
tert-butyl 2-[3-[4-ethylsulfonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 171083075
6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one
CID 118863160
1-(4-methylphenyl)sulfonyl-4H-pyrrolo[3,2-b]pyridin-5-one
CID 162343729
tert-butyl 2-[5-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 164705168

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one (CID 118093904) is 7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one is CCSc1c(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)ccc2c1[nH]c(=O)n2C.
What is the InChIKey of 7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is RHSCRZQSMHWEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-5-34-23-18(10-11-20-21(23)26-25(31)28(20)4)19-14-27(3)24(30)22-17(19)12-13-29(22)35(32,33)16-8-6-15(2)7-9-16/h6-14H,5H2,1-4H3,(H,26,31).
What are the key properties of 7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one?
7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 508.63 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 118093904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).