(2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide

C28H27N5O2S — CID 93117231

IUPAC(2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
SMILESCc1ccccc1Cn1c(C(=O)N2CCN(C(=O)Nc3ccc(C#N)cc3)[C@@H](C)C2)cc2ccsc21
InChIInChI=1S/C28H27N5O2S/c1-19-5-3-4-6-23(19)18-33-25(15-22-11-14-36-27(22)33)26(34)31-12-13-32(20(2)17-31)28(35)30-24-9-7-21(16-29)8-10-24/h3-11,14-15,20H,12-13,17-18H2,1-2H3,(H,30,35)/t20-/m0/s1
InChIKeyFMNCPCHVINIUHP-FQEVSTJZSA-N
MW497.62 g/mol
LogP5.31
Rot. Bonds4

About (2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide

(2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide (PubChem CID 93117231) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is (2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
PubChem CID93117231
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name(2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
SMILESCc1ccccc1Cn1c(C(=O)N2CCN(C(=O)Nc3ccc(C#N)cc3)[C@@H](C)C2)cc2ccsc21
InChIInChI=1S/C28H27N5O2S/c1-19-5-3-4-6-23(19)18-33-25(15-22-11-14-36-27(22)33)26(34)31-12-13-32(20(2)17-31)28(35)30-24-9-7-21(16-29)8-10-24/h3-11,14-15,20H,12-13,17-18H2,1-2H3,(H,30,35)/t20-/m0/s1
InChIKeyFMNCPCHVINIUHP-FQEVSTJZSA-N
XLogP5.31
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
CID 93117208
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42797463
(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93117186
(2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117173
(2S)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117172
2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42797434
ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate
CID 42797470
[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 7226748
1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93071090
(4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 93117126
1-[(2S)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 7414908
(2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 93117059

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide (CID 93117231) is (2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide is Cc1ccccc1Cn1c(C(=O)N2CCN(C(=O)Nc3ccc(C#N)cc3)[C@@H](C)C2)cc2ccsc21.
What is the InChIKey of (2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide?
The InChIKey is FMNCPCHVINIUHP-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-19-5-3-4-6-23(19)18-33-25(15-22-11-14-36-27(22)33)26(34)31-12-13-32(20(2)17-31)28(35)30-24-9-7-21(16-29)8-10-24/h3-11,14-15,20H,12-13,17-18H2,1-2H3,(H,30,35)/t20-/m0/s1.
What are the key properties of (2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide?
(2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 93117231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).