methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate

C14H12ClNO3S — CID 2807956

IUPACmethyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO3S/c1-8-7-20-12(14(18)19-2)11(8)16-13(17)9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)
InChIKeyKJUNIEIDAXLMAG-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.75
Rot. Bonds3

About methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate

methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 2807956) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID2807956
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Namemethyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO3S/c1-8-7-20-12(14(18)19-2)11(8)16-13(17)9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)
InChIKeyKJUNIEIDAXLMAG-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate (CID 2807956) is methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is KJUNIEIDAXLMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-8-7-20-12(14(18)19-2)11(8)16-13(17)9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17).
What are the key properties of methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate has a molecular weight of 309.77 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 2807956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).