6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C16H19NO5S — CID 2826390

IUPAC6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1sccc1NC(=O)C1CC(C)=C(C)CC1C(=O)O
InChIInChI=1S/C16H19NO5S/c1-8-6-10(11(15(19)20)7-9(8)2)14(18)17-12-4-5-23-13(12)16(21)22-3/h4-5,10-11H,6-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyKEWKOHHMZAYKDK-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.92
Rot. Bonds4

About 6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2826390) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2826390
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1sccc1NC(=O)C1CC(C)=C(C)CC1C(=O)O
InChIInChI=1S/C16H19NO5S/c1-8-6-10(11(15(19)20)7-9(8)2)14(18)17-12-4-5-23-13(12)16(21)22-3/h4-5,10-11H,6-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyKEWKOHHMZAYKDK-UHFFFAOYSA-N
XLogP2.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.92
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-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2826390) is 6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COC(=O)c1sccc1NC(=O)C1CC(C)=C(C)CC1C(=O)O.
What is the InChIKey of 6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is KEWKOHHMZAYKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-8-6-10(11(15(19)20)7-9(8)2)14(18)17-12-4-5-23-13(12)16(21)22-3/h4-5,10-11H,6-7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2826390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).