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

C22H23NO5S — CID 1013009

IUPAC(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C22H23NO5S/c1-3-28-22(27)18-17(14-10-8-13(2)9-11-14)12-29-20(18)23-19(24)15-6-4-5-7-16(15)21(25)26/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,23,24)(H,25,26)/t15-,16-/m0/s1
InChIKeyWCKFQTUDRVHYPL-HOTGVXAUSA-N
MW413.50 g/mol
LogP4.51
Rot. Bonds6

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

(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1013009) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1013009
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C22H23NO5S/c1-3-28-22(27)18-17(14-10-8-13(2)9-11-14)12-29-20(18)23-19(24)15-6-4-5-7-16(15)21(25)26/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,23,24)(H,25,26)/t15-,16-/m0/s1
InChIKeyWCKFQTUDRVHYPL-HOTGVXAUSA-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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Related Compounds

(1S,6R)-6-[[4-(4-methylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526366
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1013046
(1S,6S)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350067
(1S,6R)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350068
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058283
(1R,6S)-6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7308941
(1R,6S)-6-[[4-(3,4-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2168531
(1S,6R)-6-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40559120
6-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897910
trans-(1R,2R)-2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1008984
trans-(1S,2S)-2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1008985
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1013009) is (1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WCKFQTUDRVHYPL-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-3-28-22(27)18-17(14-10-8-13(2)9-11-14)12-29-20(18)23-19(24)15-6-4-5-7-16(15)21(25)26/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,23,24)(H,25,26)/t15-,16-/m0/s1.
What are the key properties of (1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-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 (1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1013009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).