N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide

C21H16ClN3O2S — CID 1456592

IUPACN-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide
SMILESCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O2S/c1-13-23-18-9-8-16(24-20(26)19-3-2-10-28-19)11-17(18)21(27)25(13)12-14-4-6-15(22)7-5-14/h2-11H,12H2,1H3,(H,24,26)
InChIKeyNCZFGNQFTLEOCR-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.72
Rot. Bonds4

About N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide

N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide (PubChem CID 1456592) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide
PubChem CID1456592
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC NameN-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide
SMILESCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O2S/c1-13-23-18-9-8-16(24-20(26)19-3-2-10-28-19)11-17(18)21(27)25(13)12-14-4-6-15(22)7-5-14/h2-11H,12H2,1H3,(H,24,26)
InChIKeyNCZFGNQFTLEOCR-UHFFFAOYSA-N
XLogP4.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide (CID 1456592) is N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide is Cc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide?
The InChIKey is NCZFGNQFTLEOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-13-23-18-9-8-16(24-20(26)19-3-2-10-28-19)11-17(18)21(27)25(13)12-14-4-6-15(22)7-5-14/h2-11H,12H2,1H3,(H,24,26).
What are the key properties of N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide?
N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide has a molecular weight of 409.90 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 1456592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).