2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C21H17BrN2O3S2 — CID 2012443

IUPAC2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)c3ccccc3Br)n(Cc3ccco3)c(=O)c2c1C
InChIInChI=1S/C21H17BrN2O3S2/c1-12-13(2)29-19-18(12)20(26)24(10-14-6-5-9-27-14)21(23-19)28-11-17(25)15-7-3-4-8-16(15)22/h3-9H,10-11H2,1-2H3
InChIKeyUHCIOGSJXFYLON-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.45
Rot. Bonds6

About 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2012443) has the molecular formula C21H17BrN2O3S2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID2012443
Molecular FormulaC21H17BrN2O3S2
Molecular Weight489.42 g/mol
Exact Mass487.99
IUPAC Name2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)c3ccccc3Br)n(Cc3ccco3)c(=O)c2c1C
InChIInChI=1S/C21H17BrN2O3S2/c1-12-13(2)29-19-18(12)20(26)24(10-14-6-5-9-27-14)21(23-19)28-11-17(25)15-7-3-4-8-16(15)22/h3-9H,10-11H2,1-2H3
InChIKeyUHCIOGSJXFYLON-UHFFFAOYSA-N
XLogP5.45
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 932496
3-(furan-2-ylmethyl)-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3569111
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 5100465
2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41300627
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
3-benzyl-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2124688
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2999893
2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 2564737
(2R)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 7739571
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3786838
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 6488760
N-(furan-2-ylmethyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410275

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 2012443) is 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCC(=O)c3ccccc3Br)n(Cc3ccco3)c(=O)c2c1C.
What is the InChIKey of 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is UHCIOGSJXFYLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S2/c1-12-13(2)29-19-18(12)20(26)24(10-14-6-5-9-27-14)21(23-19)28-11-17(25)15-7-3-4-8-16(15)22/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 489.42 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2012443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).