6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C23H25NO5S — CID 4151814

IUPAC6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C23H25NO5S/c1-4-29-23(28)19-18(15-10-9-13(2)14(3)11-15)12-30-21(19)24-20(25)16-7-5-6-8-17(16)22(26)27/h5-6,9-12,16-17H,4,7-8H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyVRDMGVKMBHCNRY-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.81
Rot. Bonds6

About 6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 4151814) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID4151814
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C23H25NO5S/c1-4-29-23(28)19-18(15-10-9-13(2)14(3)11-15)12-30-21(19)24-20(25)16-7-5-6-8-17(16)22(26)27/h5-6,9-12,16-17H,4,7-8H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyVRDMGVKMBHCNRY-UHFFFAOYSA-N
XLogP4.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.81
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-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 4151814) is 6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VRDMGVKMBHCNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-4-29-23(28)19-18(15-10-9-13(2)14(3)11-15)12-30-21(19)24-20(25)16-7-5-6-8-17(16)22(26)27/h5-6,9-12,16-17H,4,7-8H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 427.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4151814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).