cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C16H20N2O3S — CID 868751

IUPACcis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C#N
InChIInChI=1S/C16H20N2O3S/c1-3-10-9(2)22-15(13(10)8-17)18-14(19)11-6-4-5-7-12(11)16(20)21/h11-12H,3-7H2,1-2H3,(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyNELBBNFHJUDEQE-NWDGAFQWSA-N
MW320.41 g/mol
LogP3.32
Rot. Bonds4

About cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 868751) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID868751
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Namecis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C#N
InChIInChI=1S/C16H20N2O3S/c1-3-10-9(2)22-15(13(10)8-17)18-14(19)11-6-4-5-7-12(11)16(20)21/h11-12H,3-7H2,1-2H3,(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyNELBBNFHJUDEQE-NWDGAFQWSA-N
XLogP3.32
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7112581
trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40592367
cis-(1R,2S)-2-[[4-[4-[(2S)-butan-2-yl]phenyl]-3-cyano-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124717167
trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1220036
2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377477
trans-(1S,2S)-2-[[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1222680
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
(3S)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 95243359
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-phenylacetamide
CID 3610658
2-[[4-ethyl-3-[(2-methoxyphenyl)carbamoyl]-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377236
trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949105
cis-(1S,2R)-2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40532486

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 868751) is cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C#N.
What is the InChIKey of cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NELBBNFHJUDEQE-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-10-9(2)22-15(13(10)8-17)18-14(19)11-6-4-5-7-12(11)16(20)21/h11-12H,3-7H2,1-2H3,(H,18,19)(H,20,21)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 868751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).