(1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide

C21H21ClN2OS — CID 58636883

IUPAC(1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(C)c(-c2sc(NC(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)c(C#N)c2Cl)c1
InChIInChI=1S/C21H21ClN2OS/c1-11-3-4-12(2)15(7-11)19-18(22)17(10-23)21(26-19)24-20(25)16-9-13-5-6-14(16)8-13/h3-4,7,13-14,16H,5-6,8-9H2,1-2H3,(H,24,25)/t13-,14+,16+/m0/s1
InChIKeyXHKXEDVNAZPEGP-SQWLQELKSA-N
MW384.93 g/mol
LogP5.93
Rot. Bonds3

About (1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 58636883) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is (1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID58636883
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name(1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(C)c(-c2sc(NC(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)c(C#N)c2Cl)c1
InChIInChI=1S/C21H21ClN2OS/c1-11-3-4-12(2)15(7-11)19-18(22)17(10-23)21(26-19)24-20(25)16-9-13-5-6-14(16)8-13/h3-4,7,13-14,16H,5-6,8-9H2,1-2H3,(H,24,25)/t13-,14+,16+/m0/s1
InChIKeyXHKXEDVNAZPEGP-SQWLQELKSA-N
XLogP5.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 40558772
(1S,4R)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 44725140
(1R,2R,4R)-N-(3-chloro-4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51027350
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
(1R,2S,4R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98112345
(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98142401
N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3111211
2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
CID 98115664
(1R,2S,4S)-N-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11905183
(1R,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878067
(1R,2R,4S)-N-(5-methyl-2-pyridinyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 40530150
(1R,2R,4R)-N-(5-methyl-2-pyridinyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98280304

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 58636883) is (1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(C)c(-c2sc(NC(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)c(C#N)c2Cl)c1.
What is the InChIKey of (1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XHKXEDVNAZPEGP-SQWLQELKSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-11-3-4-12(2)15(7-11)19-18(22)17(10-23)21(26-19)24-20(25)16-9-13-5-6-14(16)8-13/h3-4,7,13-14,16H,5-6,8-9H2,1-2H3,(H,24,25)/t13-,14+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 384.93 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 58636883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).