trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate

C16H19N2O3S- — CID 7112581

IUPACtrans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
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)/p-1/t11-,12-/m1/s1
InChIKeyNELBBNFHJUDEQE-VXGBXAGGSA-M
MW319.41 g/mol
LogP1.99
Rot. Bonds4

About trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate

trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7112581) has the molecular formula C16H19N2O3S- and a molecular weight of 319.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID7112581
Molecular FormulaC16H19N2O3S-
Molecular Weight319.41 g/mol
Exact Mass319.11
IUPAC Nametrans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
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)/p-1/t11-,12-/m1/s1
InChIKeyNELBBNFHJUDEQE-VXGBXAGGSA-M
XLogP1.99
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 868751
trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949105
cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7302818
(3S)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 95243359
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
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-phenylacetamide
CID 3610658
4-chloro-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzamide
CID 3294417
2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377477
trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1220036
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3,3-diphenylpropanamide
CID 4244032

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate (CID 7112581) is trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate is CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])c1C#N.
What is the InChIKey of trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is NELBBNFHJUDEQE-VXGBXAGGSA-M. 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)/p-1/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7112581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).