6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H19NO3S — CID 103822739

IUPAC6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1ccc(CNC(=O)C2CC=CCC2C(=O)O)s1
InChIInChI=1S/C15H19NO3S/c1-2-10-7-8-11(20-10)9-16-14(17)12-5-3-4-6-13(12)15(18)19/h3-4,7-8,12-13H,2,5-6,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyQGWWGDCZRPFVKS-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.59
Rot. Bonds5

About 6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 103822739) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID103822739
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCc1ccc(CNC(=O)C2CC=CCC2C(=O)O)s1
InChIInChI=1S/C15H19NO3S/c1-2-10-7-8-11(20-10)9-16-14(17)12-5-3-4-6-13(12)15(18)19/h3-4,7-8,12-13H,2,5-6,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyQGWWGDCZRPFVKS-UHFFFAOYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-ethylthiophen-2-yl)methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014093
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 106005669
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106003717
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106005548
(1S,6R)-6-[(2-methylpyrazol-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 26871279
1-amino-N-[(5-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
CID 103809198
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid
CID 106005643
2-[cyclopropyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 103996026
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106005432
(1S,6R)-6-(1H-pyrrol-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 114181898

Frequently Asked Questions

What is the IUPAC name of 6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 103822739) is 6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CCc1ccc(CNC(=O)C2CC=CCC2C(=O)O)s1.
What is the InChIKey of 6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QGWWGDCZRPFVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-10-7-8-11(20-10)9-16-14(17)12-5-3-4-6-13(12)15(18)19/h3-4,7-8,12-13H,2,5-6,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 103822739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).