3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C21H12BrClN4O2S2 — CID 4146311

IUPAC3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H12BrClN4O2S2/c22-12-1-4-15(5-2-12)27-20(29)19-16(7-8-30-19)25-21(27)31-11-14-9-18(28)26-10-13(23)3-6-17(26)24-14/h1-10H,11H2
InChIKeyWCUGNUHQLXAELU-UHFFFAOYSA-N
MW531.84 g/mol
LogP5.16
Rot. Bonds4

About 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 4146311) has the molecular formula C21H12BrClN4O2S2 and a molecular weight of 531.84 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID4146311
Molecular FormulaC21H12BrClN4O2S2
Molecular Weight531.84 g/mol
Exact Mass529.93
IUPAC Name3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H12BrClN4O2S2/c22-12-1-4-15(5-2-12)27-20(29)19-16(7-8-30-19)25-21(27)31-11-14-9-18(28)26-10-13(23)3-6-17(26)24-14/h1-10H,11H2
InChIKeyWCUGNUHQLXAELU-UHFFFAOYSA-N
XLogP5.16
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.84
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 4146313
3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4127637
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 3586736
5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(3,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5071015
6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5004765
2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 3503287
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 5020048
7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 60605241
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 135647997
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 4146311) is 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WCUGNUHQLXAELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClN4O2S2/c22-12-1-4-15(5-2-12)27-20(29)19-16(7-8-30-19)25-21(27)31-11-14-9-18(28)26-10-13(23)3-6-17(26)24-14/h1-10H,11H2.
What are the key properties of 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 531.84 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4146311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).