(1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

C21H25N2O3S- — CID 11880139

IUPAC(1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2C#N)C1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)12-8-9-13-16(11-22)19(27-17(13)10-12)23-18(24)14-6-4-5-7-15(14)20(25)26/h4-5,12,14-15H,6-10H2,1-3H3,(H,23,24)(H,25,26)/p-1/t12-,14-,15-/m0/s1
InChIKeyQPLLVENXOUMKGH-QEJZJMRPSA-M
MW385.51 g/mol
LogP3.04
Rot. Bonds3

About (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 11880139) has the molecular formula C21H25N2O3S- and a molecular weight of 385.51 g/mol. Its IUPAC name is (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID11880139
Molecular FormulaC21H25N2O3S-
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name(1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2C#N)C1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)12-8-9-13-16(11-22)19(27-17(13)10-12)23-18(24)14-6-4-5-7-15(14)20(25)26/h4-5,12,14-15H,6-10H2,1-3H3,(H,23,24)(H,25,26)/p-1/t12-,14-,15-/m0/s1
InChIKeyQPLLVENXOUMKGH-QEJZJMRPSA-M
XLogP3.04
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270343
cis-(1S,2R)-2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40532486
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 840031
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413
(3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide
CID 95271562
(1R,2S,3S,4S)-3-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 93233825
(1R,2S,3S,4S)-3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100743573
(1R,2S,3R,4R)-3-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152313

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 11880139) is (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2C#N)C1.
What is the InChIKey of (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is QPLLVENXOUMKGH-QEJZJMRPSA-M. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2,3)12-8-9-13-16(11-22)19(27-17(13)10-12)23-18(24)14-6-4-5-7-15(14)20(25)26/h4-5,12,14-15H,6-10H2,1-3H3,(H,23,24)(H,25,26)/p-1/t12-,14-,15-/m0/s1.
What are the key properties of (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11880139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).