trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C23H27NO7S — CID 28698161

IUPACtrans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C23H27NO7S/c1-4-31-23(28)19-16(13-9-10-17(29-2)18(11-13)30-3)12-32-21(19)24-20(25)14-7-5-6-8-15(14)22(26)27/h9-12,14-15H,4-8H2,1-3H3,(H,24,25)(H,26,27)/t14-,15-/m1/s1
InChIKeyNJWDDNUUEVHNCQ-HUUCEWRRSA-N
MW461.54 g/mol
LogP4.44
Rot. Bonds8

About trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 28698161) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID28698161
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Nametrans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C23H27NO7S/c1-4-31-23(28)19-16(13-9-10-17(29-2)18(11-13)30-3)12-32-21(19)24-20(25)14-7-5-6-8-15(14)22(26)27/h9-12,14-15H,4-8H2,1-3H3,(H,24,25)(H,26,27)/t14-,15-/m1/s1
InChIKeyNJWDDNUUEVHNCQ-HUUCEWRRSA-N
XLogP4.44
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1013046
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-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058279
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058310
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 4-(3,4-dimethoxyphenyl)-2-(methylcarbamothioylamino)thiophene-3-carboxylate
CID 8654567
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1013009
ethyl 4-(3,4-dimethoxyphenyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 5234809
ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693481
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate
CID 19224458

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 28698161) is trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NJWDDNUUEVHNCQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-4-31-23(28)19-16(13-9-10-17(29-2)18(11-13)30-3)12-32-21(19)24-20(25)14-7-5-6-8-15(14)22(26)27/h9-12,14-15H,4-8H2,1-3H3,(H,24,25)(H,26,27)/t14-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 28698161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).