trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

C23H26NO5S- — CID 7058279

IUPACtrans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C23H27NO5S/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/h9-12,16-17H,4-8H2,1-3H3,(H,24,25)(H,26,27)/p-1/t16-,17-/m1/s1
InChIKeyQMMPQHZEHLOIKF-IAGOWNOFSA-M
MW428.53 g/mol
LogP3.70
Rot. Bonds6

About trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7058279) has the molecular formula C23H26NO5S- and a molecular weight of 428.53 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID7058279
Molecular FormulaC23H26NO5S-
Molecular Weight428.53 g/mol
Exact Mass428.15
IUPAC Nametrans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C23H27NO5S/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/h9-12,16-17H,4-8H2,1-3H3,(H,24,25)(H,26,27)/p-1/t16-,17-/m1/s1
InChIKeyQMMPQHZEHLOIKF-IAGOWNOFSA-M
XLogP3.70
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058283
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058310
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28698161
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1013046
cis-(1S,2R)-2-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058258
cis-(1R,2S)-2-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058259
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-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7122391
cis-(1R,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7122389
(1R,6S)-6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7308941

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate (CID 7058279) is trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-].
What is the InChIKey of trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is QMMPQHZEHLOIKF-IAGOWNOFSA-M. The full InChI is InChI=1S/C23H27NO5S/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/h9-12,16-17H,4-8H2,1-3H3,(H,24,25)(H,26,27)/p-1/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7058279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).