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

C20H22N2O4S — CID 995599

IUPACtrans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-11-15(12-7-3-2-4-8-12)16(17(21)23)19(27-11)22-18(24)13-9-5-6-10-14(13)20(25)26/h2-4,7-8,13-14H,5-6,9-10H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyXHEKOUWCXUFASW-KBPBESRZSA-N
MW386.47 g/mol
LogP3.65
Rot. Bonds5

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

trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 995599) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID995599
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nametrans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-11-15(12-7-3-2-4-8-12)16(17(21)23)19(27-11)22-18(24)13-9-5-6-10-14(13)20(25)26/h2-4,7-8,13-14H,5-6,9-10H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyXHEKOUWCXUFASW-KBPBESRZSA-N
XLogP3.65
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

cis-(1R,2S)-2-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27522314
trans-(1R,2R)-2-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 994600
(1R,6R)-6-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312305
2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 99814194
trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40592367
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)oxolane-2-carboxamide
CID 2970640
(1R,6R)-6-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27522173
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40592369
6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377975
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524790
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40738107
trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753063

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 995599) is trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XHEKOUWCXUFASW-KBPBESRZSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-11-15(12-7-3-2-4-8-12)16(17(21)23)19(27-11)22-18(24)13-9-5-6-10-14(13)20(25)26/h2-4,7-8,13-14H,5-6,9-10H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 995599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).