6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H20N2O4S — CID 4100595

IUPAC6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)C2CC=CCC2C(=O)O)c1C(N)=O
InChIInChI=1S/C16H20N2O4S/c1-3-9-8(2)23-15(12(9)13(17)19)18-14(20)10-6-4-5-7-11(10)16(21)22/h4-5,10-11H,3,6-7H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)
InChIKeyFLVXSHGBCSLTLK-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.32
Rot. Bonds5

About 6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 4100595) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID4100595
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)C2CC=CCC2C(=O)O)c1C(N)=O
InChIInChI=1S/C16H20N2O4S/c1-3-9-8(2)23-15(12(9)13(17)19)18-14(20)10-6-4-5-7-11(10)16(21)22/h4-5,10-11H,3,6-7H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)
InChIKeyFLVXSHGBCSLTLK-UHFFFAOYSA-N
XLogP2.32
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 4100595) is 6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCc1c(C)sc(NC(=O)C2CC=CCC2C(=O)O)c1C(N)=O.
What is the InChIKey of 6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FLVXSHGBCSLTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-3-9-8(2)23-15(12(9)13(17)19)18-14(20)10-6-4-5-7-11(10)16(21)22/h4-5,10-11H,3,6-7H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22).
What are the key properties of 6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4100595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).