6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C23H25NO6S — CID 17377155

IUPAC6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccc(-c2c(C)sc(NC(=O)C3CC=CCC3C(=O)O)c2C(=O)OC)cc1
InChIInChI=1S/C23H25NO6S/c1-4-30-15-11-9-14(10-12-15)18-13(2)31-21(19(18)23(28)29-3)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)
InChIKeyNETAIGRLCRCOII-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.51
Rot. Bonds7

About 6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 17377155) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is 6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID17377155
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccc(-c2c(C)sc(NC(=O)C3CC=CCC3C(=O)O)c2C(=O)OC)cc1
InChIInChI=1S/C23H25NO6S/c1-4-30-15-11-9-14(10-12-15)18-13(2)31-21(19(18)23(28)29-3)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)
InChIKeyNETAIGRLCRCOII-UHFFFAOYSA-N
XLogP4.51
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

(1S,6S)-6-[[3-methoxycarbonyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002821
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524790
(1R,6S)-6-[(5-methyl-4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526380
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002802
(1R,6R)-6-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27522173
(1R,6R)-6-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312305
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40592369
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
methyl 2-[(2-bromophenyl)carbamoylamino]-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 17217941
6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 5171423
6-[(4,5-dimethyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2862774
6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377975

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 17377155) is 6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOc1ccc(-c2c(C)sc(NC(=O)C3CC=CCC3C(=O)O)c2C(=O)OC)cc1.
What is the InChIKey of 6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NETAIGRLCRCOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-4-30-15-11-9-14(10-12-15)18-13(2)31-21(19(18)23(28)29-3)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-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 443.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17377155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).