3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C20H15BrN2OS2 — CID 3586736

IUPAC3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2OS2/c1-13-4-2-3-5-14(13)12-26-20-22-17-10-11-25-18(17)19(24)23(20)16-8-6-15(21)7-9-16/h2-11H,12H2,1H3
InChIKeyWCWHDVXHXHPCRB-UHFFFAOYSA-N
MW443.39 g/mol
LogP5.81
Rot. Bonds4

About 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 3586736) has the molecular formula C20H15BrN2OS2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID3586736
Molecular FormulaC20H15BrN2OS2
Molecular Weight443.39 g/mol
Exact Mass441.98
IUPAC Name3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2OS2/c1-13-4-2-3-5-14(13)12-26-20-22-17-10-11-25-18(17)19(24)23(20)16-8-6-15(21)7-9-16/h2-11H,12H2,1H3
InChIKeyWCWHDVXHXHPCRB-UHFFFAOYSA-N
XLogP5.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155484
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
N-(4-bromophenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328805
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 5052920
3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4146311
2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
CID 4119835
3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366429
N-(2-ethylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 4118442
3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 5201796
3-amino-6-bromo-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 53490231
3-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308490
3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4127637

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 3586736) is 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is Cc1ccccc1CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WCWHDVXHXHPCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2OS2/c1-13-4-2-3-5-14(13)12-26-20-22-17-10-11-25-18(17)19(24)23(20)16-8-6-15(21)7-9-16/h2-11H,12H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 443.39 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3586736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).