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

C15H17NO5S — CID 6465288

IUPAC6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1ccsc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H17NO5S/c1-2-21-15(20)11-7-8-22-13(11)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7-10H,2,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyLJHVRVDVIOHXCB-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.53
Rot. Bonds5

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

6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 6465288) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID6465288
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1ccsc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H17NO5S/c1-2-21-15(20)11-7-8-22-13(11)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7-10H,2,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyLJHVRVDVIOHXCB-UHFFFAOYSA-N
XLogP2.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.53
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-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377567
(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 995593
(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557780
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1013009
6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19587998
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate
CID 79207789
(1R,6R)-6-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 741145
ethyl 2-(pyrrolidine-2-carbonylamino)thiophene-3-carboxylate
CID 60717312
(1R,6S)-6-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40737804
ethyl 2-(3-chloropropanoylamino)thiophene-3-carboxylate
CID 43236535

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 6465288) is 6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1ccsc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LJHVRVDVIOHXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-2-21-15(20)11-7-8-22-13(11)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7-10H,2,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6465288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).