2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid

C13H18N2O3S — CID 53397438

IUPAC2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid
SMILESO=C(NCC1CCCCC1)Nc1sccc1C(=O)O
InChIInChI=1S/C13H18N2O3S/c16-12(17)10-6-7-19-11(10)15-13(18)14-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,16,17)(H2,14,15,18)
InChIKeyJVVGDKYQQHBLGY-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.15
Rot. Bonds4

About 2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid

2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 53397438) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID53397438
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid
SMILESO=C(NCC1CCCCC1)Nc1sccc1C(=O)O
InChIInChI=1S/C13H18N2O3S/c16-12(17)10-6-7-19-11(10)15-13(18)14-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,16,17)(H2,14,15,18)
InChIKeyJVVGDKYQQHBLGY-UHFFFAOYSA-N
XLogP3.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid (CID 53397438) is 2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid is O=C(NCC1CCCCC1)Nc1sccc1C(=O)O.
What is the InChIKey of 2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is JVVGDKYQQHBLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-12(17)10-6-7-19-11(10)15-13(18)14-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid?
2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 53397438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).