5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C7H5BrN2OS2 — CID 73012839

IUPAC5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSc1nc2scc(Br)c2c(=O)[nH]1
InChIInChI=1S/C7H5BrN2OS2/c1-12-7-9-5(11)4-3(8)2-13-6(4)10-7/h2H,1H3,(H,9,10,11)
InChIKeyHCUPIPSJEDIFLH-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.47
Rot. Bonds1

About 5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 73012839) has the molecular formula C7H5BrN2OS2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID73012839
Molecular FormulaC7H5BrN2OS2
Molecular Weight277.17 g/mol
Exact Mass275.90
IUPAC Name5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCSc1nc2scc(Br)c2c(=O)[nH]1
InChIInChI=1S/C7H5BrN2OS2/c1-12-7-9-5(11)4-3(8)2-13-6(4)10-7/h2H,1H3,(H,9,10,11)
InChIKeyHCUPIPSJEDIFLH-UHFFFAOYSA-N
XLogP2.47
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 7576180
2-ethylsulfanyl-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 156597537
5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135538622
5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one
CID 45379647
4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588860
7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one
CID 174252885
6-methylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135483440
ethane;2-methylsulfanyl-5,8-dihydro-3H-pteridine-4,6,7-trione
CID 145022040
2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899557
5-(2-bromophenyl)-2-(1-chloroethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150223
4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588855

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 73012839) is 5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is CSc1nc2scc(Br)c2c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HCUPIPSJEDIFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2OS2/c1-12-7-9-5(11)4-3(8)2-13-6(4)10-7/h2H,1H3,(H,9,10,11).
What are the key properties of 5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 277.17 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 73012839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).