2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one

C22H16N4O2S2 — CID 4047417

IUPAC2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1cccs1
InChIInChI=1S/C22H16N4O2S2/c27-20-12-15(23-19-9-3-4-10-25(19)20)14-30-22-24-18-8-2-1-7-17(18)21(28)26(22)13-16-6-5-11-29-16/h1-12H,13-14H2
InChIKeyZNBMMCGKFLFAIE-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.81
Rot. Bonds5

About 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one

2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one (PubChem CID 4047417) has the molecular formula C22H16N4O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
PubChem CID4047417
Molecular FormulaC22H16N4O2S2
Molecular Weight432.53 g/mol
Exact Mass432.07
IUPAC Name2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1cccs1
InChIInChI=1S/C22H16N4O2S2/c27-20-12-15(23-19-9-3-4-10-25(19)20)14-30-22-24-18-8-2-1-7-17(18)21(28)26(22)13-16-6-5-11-29-16/h1-12H,13-14H2
InChIKeyZNBMMCGKFLFAIE-UHFFFAOYSA-N
XLogP3.81
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one with MolForge

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Related Compounds

3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130602
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4172773
3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4135193
7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5028308
2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51294578
7-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3250794
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-phenylethyl)pyrido[2,3-d]pyrimidin-4-one
CID 20879246
3-(furan-2-ylmethyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 16510950
3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 4526258
2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 153124526

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one (CID 4047417) is 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1cccs1.
What is the InChIKey of 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The InChIKey is ZNBMMCGKFLFAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S2/c27-20-12-15(23-19-9-3-4-10-25(19)20)14-30-22-24-18-8-2-1-7-17(18)21(28)26(22)13-16-6-5-11-29-16/h1-12H,13-14H2.
What are the key properties of 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one has a molecular weight of 432.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 4047417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).