6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H17NO5S — CID 2931308

IUPAC6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H17NO5S/c1-8-7-11(15(20)21-2)13(22-8)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCWEWJVAOJXHPCU-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.45
Rot. Bonds4

About 6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2931308) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2931308
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H17NO5S/c1-8-7-11(15(20)21-2)13(22-8)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCWEWJVAOJXHPCU-UHFFFAOYSA-N
XLogP2.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2931308) is 6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CWEWJVAOJXHPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-8-7-11(15(20)21-2)13(22-8)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2931308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).