6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H19NO5S — CID 17377567

IUPAC6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)OC(=O)c1ccsc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H19NO5S/c1-9(2)22-16(21)12-7-8-23-14(12)17-13(18)10-5-3-4-6-11(10)15(19)20/h3-4,7-11H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJITIJKRLSWQMRN-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.92
Rot. Bonds5

About 6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 17377567) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID17377567
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)OC(=O)c1ccsc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H19NO5S/c1-9(2)22-16(21)12-7-8-23-14(12)17-13(18)10-5-3-4-6-11(10)15(19)20/h3-4,7-11H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJITIJKRLSWQMRN-UHFFFAOYSA-N
XLogP2.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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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Related Compounds

6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6465288
(1S,6R)-6-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40559120
6-[(4,5-dimethyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2862774
6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377605
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 831653
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
(1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710109
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623444
2-[(2-methylcyclopentanecarbonyl)amino]thiophene-3-carboxylic acid
CID 107175082

Frequently Asked Questions

What is the IUPAC name of 6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 17377567) is 6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)OC(=O)c1ccsc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JITIJKRLSWQMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-9(2)22-16(21)12-7-8-23-14(12)17-13(18)10-5-3-4-6-11(10)15(19)20/h3-4,7-11H,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17377567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).