(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

C22H29N2O4S- — CID 11894838

IUPAC(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
SMILESCCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C22H30N2O4S/c1-4-22(2,3)12-9-10-15-16(11-12)29-20(17(15)18(23)25)24-19(26)13-7-5-6-8-14(13)21(27)28/h5-6,12-14H,4,7-11H2,1-3H3,(H2,23,25)(H,24,26)(H,27,28)/p-1/t12-,13-,14+/m1/s1
InChIKeyWXURSZVIEHWLFE-MCIONIFRSA-M
MW417.55 g/mol
LogP2.66
Rot. Bonds6

About (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

(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 (PubChem CID 11894838) has the molecular formula C22H29N2O4S- and a molecular weight of 417.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11894838
Molecular FormulaC22H29N2O4S-
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name(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
SMILESCCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C22H30N2O4S/c1-4-22(2,3)12-9-10-15-16(11-12)29-20(17(15)18(23)25)24-19(26)13-7-5-6-8-14(13)21(27)28/h5-6,12-14H,4,7-11H2,1-3H3,(H2,23,25)(H,24,26)(H,27,28)/p-1/t12-,13-,14+/m1/s1
InChIKeyWXURSZVIEHWLFE-MCIONIFRSA-M
XLogP2.66
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
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
(6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6974784
(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
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
2-(3-chloropropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4156399
(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
N-[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40571332

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2C(N)=O)C1.
What is the InChIKey of (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?
The InChIKey is WXURSZVIEHWLFE-MCIONIFRSA-M. The full InChI is InChI=1S/C22H30N2O4S/c1-4-22(2,3)12-9-10-15-16(11-12)29-20(17(15)18(23)25)24-19(26)13-7-5-6-8-14(13)21(27)28/h5-6,12-14H,4,7-11H2,1-3H3,(H2,23,25)(H,24,26)(H,27,28)/p-1/t12-,13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11894838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).