2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid

C14H11N3O3S — CID 63113857

IUPAC2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid
SMILESN#Cc1ccc(CNC(=O)Nc2sccc2C(=O)O)cc1
InChIInChI=1S/C14H11N3O3S/c15-7-9-1-3-10(4-2-9)8-16-14(20)17-12-11(13(18)19)5-6-21-12/h1-6H,8H2,(H,18,19)(H2,16,17,20)
InChIKeyAETUDEKHQOGBTO-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.64
Rot. Bonds4

About 2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid

2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63113857) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid
PubChem CID63113857
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid
SMILESN#Cc1ccc(CNC(=O)Nc2sccc2C(=O)O)cc1
InChIInChI=1S/C14H11N3O3S/c15-7-9-1-3-10(4-2-9)8-16-14(20)17-12-11(13(18)19)5-6-21-12/h1-6H,8H2,(H,18,19)(H2,16,17,20)
InChIKeyAETUDEKHQOGBTO-UHFFFAOYSA-N
XLogP2.64
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-hydroxyphenyl)methylcarbamoylamino]thiophene-3-carboxylate
CID 142886729
2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114434
2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 55176740
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
2-(2-carbamoyloxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 83203568
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 107839620
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
2-(2-ethoxyethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113875
2-[[(E)-pent-3-enyl]carbamoylamino]thiophene-3-carboxylic acid
CID 113465789
1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 38275681
2-(5-methylhexan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113828

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid (CID 63113857) is 2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid is N#Cc1ccc(CNC(=O)Nc2sccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is AETUDEKHQOGBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c15-7-9-1-3-10(4-2-9)8-16-14(20)17-12-11(13(18)19)5-6-21-12/h1-6H,8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid?
2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylcarbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63113857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).