4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H19ClN2O3S — CID 2920918

IUPAC4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1CCc2sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c(C#N)c2C1
InChIInChI=1S/C18H19ClN2O3S/c1-9-2-5-15-12(6-9)14(8-20)17(25-15)21-16(22)13-7-10(19)3-4-11(13)18(23)24/h3,9,11,13H,2,4-7H2,1H3,(H,21,22)(H,23,24)
InChIKeyALGGPDBMSJBQIC-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.92
Rot. Bonds3

About 4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2920918) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2920918
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1CCc2sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c(C#N)c2C1
InChIInChI=1S/C18H19ClN2O3S/c1-9-2-5-15-12(6-9)14(8-20)17(25-15)21-16(22)13-7-10(19)3-4-11(13)18(23)24/h3,9,11,13H,2,4-7H2,1H3,(H,21,22)(H,23,24)
InChIKeyALGGPDBMSJBQIC-UHFFFAOYSA-N
XLogP3.92
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2920918) is 4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1CCc2sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c(C#N)c2C1.
What is the InChIKey of 4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ALGGPDBMSJBQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-9-2-5-15-12(6-9)14(8-20)17(25-15)21-16(22)13-7-10(19)3-4-11(13)18(23)24/h3,9,11,13H,2,4-7H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 378.88 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2920918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).