[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C15H14ClNO3S — CID 2428702

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO3S/c1-10-6-7-21-14(10)15(19)20-9-13(18)17-8-11-2-4-12(16)5-3-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyYBQSCQFXYIQBLY-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.18
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2428702) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2428702
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO3S/c1-10-6-7-21-14(10)15(19)20-9-13(18)17-8-11-2-4-12(16)5-3-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyYBQSCQFXYIQBLY-UHFFFAOYSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2428702) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is YBQSCQFXYIQBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-10-6-7-21-14(10)15(19)20-9-13(18)17-8-11-2-4-12(16)5-3-11/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 323.80 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2428702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).