trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C23H26FNO5S — CID 40738107

IUPACtrans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H26FNO5S/c1-3-12-30-23(29)19-18(14-8-10-15(24)11-9-14)13(2)31-21(19)25-20(26)16-6-4-5-7-17(16)22(27)28/h8-11,16-17H,3-7,12H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKeySFMXPEBFSFQEGH-IRXDYDNUSA-N
MW447.53 g/mol
LogP5.26
Rot. Bonds7

About trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40738107) has the molecular formula C23H26FNO5S and a molecular weight of 447.53 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40738107
Molecular FormulaC23H26FNO5S
Molecular Weight447.53 g/mol
Exact Mass447.15
IUPAC Nametrans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H26FNO5S/c1-3-12-30-23(29)19-18(14-8-10-15(24)11-9-14)13(2)31-21(19)25-20(26)16-6-4-5-7-17(16)22(27)28/h8-11,16-17H,3-7,12H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKeySFMXPEBFSFQEGH-IRXDYDNUSA-N
XLogP5.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40592369
(1R,6S)-6-[(5-methyl-4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526380
cis-(1R,2S)-2-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27522314
trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 995599
trans-(1R,2R)-2-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 994600
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1013046
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002802
6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377975
cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013499
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524790
(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124580952

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 40738107) is trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CCCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is SFMXPEBFSFQEGH-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H26FNO5S/c1-3-12-30-23(29)19-18(14-8-10-15(24)11-9-14)13(2)31-21(19)25-20(26)16-6-4-5-7-17(16)22(27)28/h8-11,16-17H,3-7,12H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40738107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).