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

C20H24N2O3S — CID 4249371

IUPACpropan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)OC(=O)C1CC=CCC1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H24N2O3S/c1-12(2)25-20(24)15-9-4-3-8-14(15)18(23)22-19-16(11-21)13-7-5-6-10-17(13)26-19/h3-4,12,14-15H,5-10H2,1-2H3,(H,22,23)
InChIKeyVTMBQXBMZVAOJR-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.97
Rot. Bonds4

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

propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 4249371) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID4249371
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Namepropan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)OC(=O)C1CC=CCC1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H24N2O3S/c1-12(2)25-20(24)15-9-4-3-8-14(15)18(23)22-19-16(11-21)13-7-5-6-10-17(13)26-19/h3-4,12,14-15H,5-10H2,1-2H3,(H,22,23)
InChIKeyVTMBQXBMZVAOJR-UHFFFAOYSA-N
XLogP3.97
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.97
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'}

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Related Compounds

[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948073
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60792196
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
(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-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
(1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7310258

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 4249371) is propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is CC(C)OC(=O)C1CC=CCC1C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VTMBQXBMZVAOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-12(2)25-20(24)15-9-4-3-8-14(15)18(23)22-19-16(11-21)13-7-5-6-10-17(13)26-19/h3-4,12,14-15H,5-10H2,1-2H3,(H,22,23).
What are the key properties of propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4249371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).