(6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H32N2O2S — CID 6974784

IUPAC(6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1
InChIInChI=1S/C21H32N2O2S/c1-4-21(2,3)14-10-11-15-16(12-14)26-20(17(15)18(22)24)23-19(25)13-8-6-5-7-9-13/h13-14H,4-12H2,1-3H3,(H2,22,24)(H,23,25)/t14-/m0/s1
InChIKeyUNVHYEOZHDOXPU-AWEZNQCLSA-N
MW376.57 g/mol
LogP4.91
Rot. Bonds5

About (6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6974784) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is (6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6974784
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name(6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1
InChIInChI=1S/C21H32N2O2S/c1-4-21(2,3)14-10-11-15-16(12-14)26-20(17(15)18(22)24)23-19(25)13-8-6-5-7-9-13/h13-14H,4-12H2,1-3H3,(H2,22,24)(H,23,25)/t14-/m0/s1
InChIKeyUNVHYEOZHDOXPU-AWEZNQCLSA-N
XLogP4.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[[(6S)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11894872
2-(2,2-dimethylpropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3309270
(2R)-N-[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 7027164
(2S)-N-[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 7027166
6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17378821
2-(3-chloropropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4156399
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
(1S,6R)-6-[[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11894838
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5085472
2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4278594
(6R)-6-(2-methylbutan-2-yl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6547796

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6974784) is (6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UNVHYEOZHDOXPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-4-21(2,3)14-10-11-15-16(12-14)26-20(17(15)18(22)24)23-19(25)13-8-6-5-7-9-13/h13-14H,4-12H2,1-3H3,(H2,22,24)(H,23,25)/t14-/m0/s1.
What are the key properties of (6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 376.57 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6974784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).