cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C22H25NO5S — CID 1013046

IUPACcis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C22H25NO5S/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/h8-12,15-16H,3-7H2,1-2H3,(H,23,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyANRGOALEWVPWRX-CVEARBPZSA-N
MW415.51 g/mol
LogP4.73
Rot. Bonds6

About cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1013046) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1013046
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Namecis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C22H25NO5S/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/h8-12,15-16H,3-7H2,1-2H3,(H,23,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyANRGOALEWVPWRX-CVEARBPZSA-N
XLogP4.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28698161
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1013009
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058310
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035
trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058279
(1S,6R)-6-[[4-(4-methylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526366
cis-(1R,2S)-2-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1014544
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4564812
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 1013046) is cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ANRGOALEWVPWRX-CVEARBPZSA-N. The full InChI is InChI=1S/C22H25NO5S/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/h8-12,15-16H,3-7H2,1-2H3,(H,23,24)(H,25,26)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 415.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1013046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).