2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one

C15H11BrN2O2S2 — CID 33336404

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)c2ccc(Br)cc2)nc2ccsc2c1=O
InChIInChI=1S/C15H11BrN2O2S2/c1-18-14(20)13-11(6-7-21-13)17-15(18)22-8-12(19)9-2-4-10(16)5-3-9/h2-7H,8H2,1H3
InChIKeyCFFZPNRGCHFJSP-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.73
Rot. Bonds4

About 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 33336404) has the molecular formula C15H11BrN2O2S2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID33336404
Molecular FormulaC15H11BrN2O2S2
Molecular Weight395.30 g/mol
Exact Mass393.94
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)c2ccc(Br)cc2)nc2ccsc2c1=O
InChIInChI=1S/C15H11BrN2O2S2/c1-18-14(20)13-11(6-7-21-13)17-15(18)22-8-12(19)9-2-4-10(16)5-3-9/h2-7H,8H2,1H3
InChIKeyCFFZPNRGCHFJSP-UHFFFAOYSA-N
XLogP3.73
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 5052920
2-[2-(2,5-difluorophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 17423376
4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide
CID 3483890
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33338220
2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 3566812
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 17418807
N-(4-methoxyphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33335871
N-(2-chloro-4-methylphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336073
N-(3-acetamidophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33337236
N-methyl-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 46661307
N-cyclopropyl-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 87019191
N-(2-methylcyclohexyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 51280323

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one (CID 33336404) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one is Cn1c(SCC(=O)c2ccc(Br)cc2)nc2ccsc2c1=O.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is CFFZPNRGCHFJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S2/c1-18-14(20)13-11(6-7-21-13)17-15(18)22-8-12(19)9-2-4-10(16)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 395.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 33336404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).