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

C15H18N2OS — CID 40558772

IUPAC(1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1sc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)c(C#N)c1C
InChIInChI=1S/C15H18N2OS/c1-8-9(2)19-15(13(8)7-16)17-14(18)12-6-10-3-4-11(12)5-10/h10-12H,3-6H2,1-2H3,(H,17,18)/t10-,11+,12-/m0/s1
InChIKeyXYCZSXUTWDRPHM-TUAOUCFPSA-N
MW274.39 g/mol
LogP3.61
Rot. Bonds2

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

(1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 40558772) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is (1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID40558772
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name(1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1sc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)c(C#N)c1C
InChIInChI=1S/C15H18N2OS/c1-8-9(2)19-15(13(8)7-16)17-14(18)12-6-10-3-4-11(12)5-10/h10-12H,3-6H2,1-2H3,(H,17,18)/t10-,11+,12-/m0/s1
InChIKeyXYCZSXUTWDRPHM-TUAOUCFPSA-N
XLogP3.61
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(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,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
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 3481646
(1R,2R,4S)-N-[4-chloro-3-cyano-5-(2,5-dimethylphenyl)thiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 58636883
(1S,2S,4S)-N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98333839
(3-cyano-4,5-dimethylthiophen-2-yl)urea
CID 130621892
2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 98289105
3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862901
methyl 2-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 11895568
methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 11895576
diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6974791
(1R,2S,4S)-N-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11905183

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide (CID 40558772) is (1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide is Cc1sc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)c(C#N)c1C.
What is the InChIKey of (1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XYCZSXUTWDRPHM-TUAOUCFPSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-8-9(2)19-15(13(8)7-16)17-14(18)12-6-10-3-4-11(12)5-10/h10-12H,3-6H2,1-2H3,(H,17,18)/t10-,11+,12-/m0/s1.
What are the key properties of (1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 40558772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).