cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C13H14N2O3S — CID 40623421

IUPACcis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccsc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C13H14N2O3S/c14-7-8-5-6-19-12(8)15-11(16)9-3-1-2-4-10(9)13(17)18/h5-6,9-10H,1-4H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyWNWVWIDLNDEJFC-ZJUUUORDSA-N
MW278.33 g/mol
LogP2.45
Rot. Bonds3

About cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40623421) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40623421
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namecis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccsc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C13H14N2O3S/c14-7-8-5-6-19-12(8)15-11(16)9-3-1-2-4-10(9)13(17)18/h5-6,9-10H,1-4H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyWNWVWIDLNDEJFC-ZJUUUORDSA-N
XLogP2.45
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623425
trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623444
(2S)-N-(3-cyanothiophen-2-yl)oxolane-2-carboxamide
CID 41427173
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
2-[(4-chloro-3-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402776
trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27518356
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441838
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032930
N-(3-cyanothiophen-2-yl)-6-oxopiperidine-3-carboxamide
CID 112729096
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid
CID 54945166
cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27524898

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 40623421) is cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is N#Cc1ccsc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WNWVWIDLNDEJFC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-7-8-5-6-19-12(8)15-11(16)9-3-1-2-4-10(9)13(17)18/h5-6,9-10H,1-4H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40623421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).