[5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate

C20H16ClNO4S — CID 68796128

IUPAC[5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccc(C(=O)N(C)c2cc(-c3ccccc3Cl)sc2OC(=O)O)cc1
InChIInChI=1S/C20H16ClNO4S/c1-12-7-9-13(10-8-12)18(23)22(2)16-11-17(27-19(16)26-20(24)25)14-5-3-4-6-15(14)21/h3-11H,1-2H3,(H,24,25)
InChIKeyYJKZUEIWGVHEBN-UHFFFAOYSA-N
MW401.87 g/mol
LogP5.71
Rot. Bonds4

About [5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate

[5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68796128) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
PubChem CID68796128
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name[5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccc(C(=O)N(C)c2cc(-c3ccccc3Cl)sc2OC(=O)O)cc1
InChIInChI=1S/C20H16ClNO4S/c1-12-7-9-13(10-8-12)18(23)22(2)16-11-17(27-19(16)26-20(24)25)14-5-3-4-6-15(14)21/h3-11H,1-2H3,(H,24,25)
InChIKeyYJKZUEIWGVHEBN-UHFFFAOYSA-N
XLogP5.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate (CID 68796128) is [5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate is Cc1ccc(C(=O)N(C)c2cc(-c3ccccc3Cl)sc2OC(=O)O)cc1.
What is the InChIKey of [5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is YJKZUEIWGVHEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-12-7-9-13(10-8-12)18(23)22(2)16-11-17(27-19(16)26-20(24)25)14-5-3-4-6-15(14)21/h3-11H,1-2H3,(H,24,25).
What are the key properties of [5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate?
[5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 401.87 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).