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

C20H20N2O3S — CID 40592367

IUPACtrans-(1S,2S)-2-[(3-cyano-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)c1-c1ccccc1
InChIInChI=1S/C20H20N2O3S/c1-12-17(13-7-3-2-4-8-13)16(11-21)19(26-12)22-18(23)14-9-5-6-10-15(14)20(24)25/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H,22,23)(H,24,25)/t14-,15-/m0/s1
InChIKeyMWRWKYCNJYRWIB-GJZGRUSLSA-N
MW368.46 g/mol
LogP4.42
Rot. Bonds4

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

trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40592367) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40592367
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Nametrans-(1S,2S)-2-[(3-cyano-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)c1-c1ccccc1
InChIInChI=1S/C20H20N2O3S/c1-12-17(13-7-3-2-4-8-13)16(11-21)19(26-12)22-18(23)14-9-5-6-10-15(14)20(24)25/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H,22,23)(H,24,25)/t14-,15-/m0/s1
InChIKeyMWRWKYCNJYRWIB-GJZGRUSLSA-N
XLogP4.42
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-[[4-[4-[(2S)-butan-2-yl]phenyl]-3-cyano-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124717167
6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377193
trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 995599
cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 868751
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-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753063
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-2-phenoxyacetamide
CID 1246602
cis-(1R,2S)-2-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 25260781
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40592369
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7112581
(1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51705795

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 40592367) is trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3-cyano-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)c1-c1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MWRWKYCNJYRWIB-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-17(13-7-3-2-4-8-13)16(11-21)19(26-12)22-18(23)14-9-5-6-10-15(14)20(24)25/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H,22,23)(H,24,25)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40592367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).