methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate

C19H16N2O3S — CID 177256446

IUPACmethyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C19H16N2O3S/c1-12-11-25-17(19(23)24-2)16(12)21-18(22)14-7-5-13(6-8-14)15-4-3-9-20-10-15/h3-11H,1-2H3,(H,21,22)
InChIKeyCIRMSGQSPAVVMY-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.16
Rot. Bonds4

About methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate

methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate (PubChem CID 177256446) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate
PubChem CID177256446
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C19H16N2O3S/c1-12-11-25-17(19(23)24-2)16(12)21-18(22)14-7-5-13(6-8-14)15-4-3-9-20-10-15/h3-11H,1-2H3,(H,21,22)
InChIKeyCIRMSGQSPAVVMY-UHFFFAOYSA-N
XLogP4.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate (CID 177256446) is methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is CIRMSGQSPAVVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-11-25-17(19(23)24-2)16(12)21-18(22)14-7-5-13(6-8-14)15-4-3-9-20-10-15/h3-11H,1-2H3,(H,21,22).
What are the key properties of methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate?
methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(4-pyridin-3-ylbenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 177256446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).