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

C22H16N4O2S — CID 1456631

IUPACN-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide
SMILESCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H16N4O2S/c1-14-24-19-9-8-17(25-21(27)20-3-2-10-29-20)11-18(19)22(28)26(14)13-16-6-4-15(12-23)5-7-16/h2-11H,13H2,1H3,(H,25,27)
InChIKeyLQAVMELDAHFELR-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.94
Rot. Bonds4

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

N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide (PubChem CID 1456631) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide
PubChem CID1456631
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC NameN-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide
SMILESCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H16N4O2S/c1-14-24-19-9-8-17(25-21(27)20-3-2-10-29-20)11-18(19)22(28)26(14)13-16-6-4-15(12-23)5-7-16/h2-11H,13H2,1H3,(H,25,27)
InChIKeyLQAVMELDAHFELR-UHFFFAOYSA-N
XLogP3.94
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide (CID 1456631) is N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide is Cc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(C#N)cc1.
What is the InChIKey of N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide?
The InChIKey is LQAVMELDAHFELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-14-24-19-9-8-17(25-21(27)20-3-2-10-29-20)11-18(19)22(28)26(14)13-16-6-4-15(12-23)5-7-16/h2-11H,13H2,1H3,(H,25,27).
What are the key properties of N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide?
N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-cyanophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 1456631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).