(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

C18H22N2OS — CID 98112345

IUPAC(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
SMILESC[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@@H]4CC[C@@H]3C4)c2C#N)C1
InChIInChI=1S/C18H22N2OS/c1-10-2-5-13-15(9-19)18(22-16(13)6-10)20-17(21)14-8-11-3-4-12(14)7-11/h10-12,14H,2-8H2,1H3,(H,20,21)/t10-,11-,12-,14+/m1/s1
InChIKeyLUMIUGYARCZIEF-BYNQJWBRSA-N
MW314.45 g/mol
LogP4.12
Rot. Bonds2

About (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

(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 (PubChem CID 98112345) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98112345
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(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
SMILESC[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@@H]4CC[C@@H]3C4)c2C#N)C1
InChIInChI=1S/C18H22N2OS/c1-10-2-5-13-15(9-19)18(22-16(13)6-10)20-17(21)14-8-11-3-4-12(14)7-11/h10-12,14H,2-8H2,1H3,(H,20,21)/t10-,11-,12-,14+/m1/s1
InChIKeyLUMIUGYARCZIEF-BYNQJWBRSA-N
XLogP4.12
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(6S)-2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98127787
(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
(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
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
propyl (6R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11895303
2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
CID 61266643
(1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 40558772
1-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxamide
CID 65465141
(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
(1R,2S,3R,4R)-3-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152210
(1R,2R,3S,4R)-3-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717922

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@@H]4CC[C@@H]3C4)c2C#N)C1.
What is the InChIKey of (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?
The InChIKey is LUMIUGYARCZIEF-BYNQJWBRSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-10-2-5-13-15(9-19)18(22-16(13)6-10)20-17(21)14-8-11-3-4-12(14)7-11/h10-12,14H,2-8H2,1H3,(H,20,21)/t10-,11-,12-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 314.45 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98112345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).