(6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H28N2O2S — CID 7306292

IUPAC(6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C23H28N2O2S/c1-23(2,3)14-9-10-15-18(11-14)28-22(19(15)20(24)26)25-21(27)17-12-16(17)13-7-5-4-6-8-13/h4-8,14,16-17H,9-12H2,1-3H3,(H2,24,26)(H,25,27)/t14-,16-,17+/m0/s1
InChIKeyVTADXJRQKMHKAZ-BHYGNILZSA-N
MW396.56 g/mol
LogP4.74
Rot. Bonds4

About (6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7306292) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7306292
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name(6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C23H28N2O2S/c1-23(2,3)14-9-10-15-18(11-14)28-22(19(15)20(24)26)25-21(27)17-12-16(17)13-7-5-4-6-8-13/h4-8,14,16-17H,9-12H2,1-3H3,(H2,24,26)(H,25,27)/t14-,16-,17+/m0/s1
InChIKeyVTADXJRQKMHKAZ-BHYGNILZSA-N
XLogP4.74
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6547796
(6S)-6-(2-methylbutan-2-yl)-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 11895298
(6R)-6-methyl-2-[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7118600
6-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862578
6-ethyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5233752
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 713215
6-tert-butyl-2-[(2,2-diphenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3514984
(6R)-6-tert-butyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1358320
methyl (6R)-6-methyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6974776
methyl N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 873759
(1R,2S,3R,4R)-3-[[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98299997

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7306292) is (6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C(N)=O)C1.
What is the InChIKey of (6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VTADXJRQKMHKAZ-BHYGNILZSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-23(2,3)14-9-10-15-18(11-14)28-22(19(15)20(24)26)25-21(27)17-12-16(17)13-7-5-4-6-8-13/h4-8,14,16-17H,9-12H2,1-3H3,(H2,24,26)(H,25,27)/t14-,16-,17+/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7306292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).