2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C14H13BrN2OS2 — CID 7197569

IUPAC2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2ccc(Br)cc2)nc2c(c1=O)SCC2
InChIInChI=1S/C14H13BrN2OS2/c1-17-13(18)12-11(6-7-19-12)16-14(17)20-8-9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3
InChIKeyCUYLZCZSFHOVEQ-UHFFFAOYSA-N
MW369.31 g/mol
LogP3.48
Rot. Bonds3

About 2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7197569) has the molecular formula C14H13BrN2OS2 and a molecular weight of 369.31 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7197569
Molecular FormulaC14H13BrN2OS2
Molecular Weight369.31 g/mol
Exact Mass367.97
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2ccc(Br)cc2)nc2c(c1=O)SCC2
InChIInChI=1S/C14H13BrN2OS2/c1-17-13(18)12-11(6-7-19-12)16-14(17)20-8-9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3
InChIKeyCUYLZCZSFHOVEQ-UHFFFAOYSA-N
XLogP3.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155488
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155484
methyl 2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7197590
3-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 22430777
N-(4-methoxyphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430801
N-(2,4-dimethylphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430789
N-(3-acetamidophenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 28689613
N-(2,5-dimethylphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430788
N-(3,4-dichlorophenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7475372
3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155409
3-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197606
N-(4-ethoxyphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430803

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7197569) is 2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cn1c(SCc2ccc(Br)cc2)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is CUYLZCZSFHOVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS2/c1-17-13(18)12-11(6-7-19-12)16-14(17)20-8-9-2-4-10(15)5-3-9/h2-5H,6-8H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 369.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7197569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).