2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid

C13H16ClNO3S — CID 154846768

IUPAC2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2cc(Cl)cs2)CCCCC1C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-13(5-3-2-4-9(13)12(17)18)15-11(16)10-6-8(14)7-19-10/h6-7,9H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyUBPDWHHNXMSMON-UHFFFAOYSA-N
MW301.79 g/mol
LogP3.16
Rot. Bonds3

About 2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid

2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 154846768) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID154846768
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2cc(Cl)cs2)CCCCC1C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-13(5-3-2-4-9(13)12(17)18)15-11(16)10-6-8(14)7-19-10/h6-7,9H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyUBPDWHHNXMSMON-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 154846768) is 2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is CC1(NC(=O)c2cc(Cl)cs2)CCCCC1C(=O)O.
What is the InChIKey of 2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is UBPDWHHNXMSMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-13(5-3-2-4-9(13)12(17)18)15-11(16)10-6-8(14)7-19-10/h6-7,9H,2-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 301.79 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorothiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 154846768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).