(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

C22H30N2OS — CID 98333839

IUPAC(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
SMILESCCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)c2C#N)C1
InChIInChI=1S/C22H30N2OS/c1-4-22(2,3)15-7-8-16-18(12-23)21(26-19(16)11-15)24-20(25)17-10-13-5-6-14(17)9-13/h13-15,17H,4-11H2,1-3H3,(H,24,25)/t13-,14-,15+,17-/m0/s1
InChIKeyYNILPZPGEHGBTC-MPTYRVRUSA-N
MW370.56 g/mol
LogP5.54
Rot. Bonds4

About (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

(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 (PubChem CID 98333839) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98333839
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name(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
SMILESCCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)c2C#N)C1
InChIInChI=1S/C22H30N2OS/c1-4-22(2,3)15-7-8-16-18(12-23)21(26-19(16)11-15)24-20(25)17-10-13-5-6-14(17)9-13/h13-15,17H,4-11H2,1-3H3,(H,24,25)/t13-,14-,15+,17-/m0/s1
InChIKeyYNILPZPGEHGBTC-MPTYRVRUSA-N
XLogP5.54
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 903310
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(dimethylamino)acetamide
CID 22200583
5-[[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573625
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclopentylpropanamide
CID 5105021
(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
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3506648
N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 1222621
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,4,4-trifluoro-3-methylbutanamide
CID 67483714
2-(4-chlorophenyl)-N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 7027660
2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270343
N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiophene-2-carboxamide
CID 7317652

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)c2C#N)C1.
What is the InChIKey of (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?
The InChIKey is YNILPZPGEHGBTC-MPTYRVRUSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-4-22(2,3)15-7-8-16-18(12-23)21(26-19(16)11-15)24-20(25)17-10-13-5-6-14(17)9-13/h13-15,17H,4-11H2,1-3H3,(H,24,25)/t13-,14-,15+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.56 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98333839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).