6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H23NO5S — CID 4749176

IUPAC6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C22H23NO5S/c1-3-28-22(27)18-17(14-8-6-7-13(2)11-14)12-29-20(18)23-19(24)15-9-4-5-10-16(15)21(25)26/h4-8,11-12,15-16H,3,9-10H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyLEEADSBKBGVHNS-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.51
Rot. Bonds6

About 6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 4749176) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID4749176
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C22H23NO5S/c1-3-28-22(27)18-17(14-8-6-7-13(2)11-14)12-29-20(18)23-19(24)15-9-4-5-10-16(15)21(25)26/h4-8,11-12,15-16H,3,9-10H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyLEEADSBKBGVHNS-UHFFFAOYSA-N
XLogP4.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 4749176) is 6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LEEADSBKBGVHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-3-28-22(27)18-17(14-8-6-7-13(2)11-14)12-29-20(18)23-19(24)15-9-4-5-10-16(15)21(25)26/h4-8,11-12,15-16H,3,9-10H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4749176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).