6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C19H20N2O4S — CID 3253712

IUPAC6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NNC(=O)c2csc3ccccc23)C(C(=O)O)C1
InChIInChI=1S/C19H20N2O4S/c1-10-7-13(14(19(24)25)8-11(10)2)17(22)20-21-18(23)15-9-26-16-6-4-3-5-12(15)16/h3-6,9,13-14H,7-8H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyZLPFULBYYWFGQN-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.11
Rot. Bonds3

About 6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 3253712) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID3253712
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NNC(=O)c2csc3ccccc23)C(C(=O)O)C1
InChIInChI=1S/C19H20N2O4S/c1-10-7-13(14(19(24)25)8-11(10)2)17(22)20-21-18(23)15-9-26-16-6-4-3-5-12(15)16/h3-6,9,13-14H,7-8H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyZLPFULBYYWFGQN-UHFFFAOYSA-N
XLogP3.11
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 3253712) is 6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NNC(=O)c2csc3ccccc23)C(C(=O)O)C1.
What is the InChIKey of 6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZLPFULBYYWFGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-10-7-13(14(19(24)25)8-11(10)2)17(22)20-21-18(23)15-9-26-16-6-4-3-5-12(15)16/h3-6,9,13-14H,7-8H2,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 372.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzothiophene-3-carbonylamino)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3253712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).