7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C12H12BrN3O3S2 — CID 167935821

IUPAC7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cnc2c(c1=O)CCN(S(=O)(=O)c1sccc1Br)C2
InChIInChI=1S/C12H12BrN3O3S2/c1-15-7-14-10-6-16(4-2-8(10)11(15)17)21(18,19)12-9(13)3-5-20-12/h3,5,7H,2,4,6H2,1H3
InChIKeySQLOIBQGPDLOQN-UHFFFAOYSA-N
MW390.28 g/mol
LogP1.35
Rot. Bonds2

About 7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167935821) has the molecular formula C12H12BrN3O3S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID167935821
Molecular FormulaC12H12BrN3O3S2
Molecular Weight390.28 g/mol
Exact Mass388.95
IUPAC Name7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cnc2c(c1=O)CCN(S(=O)(=O)c1sccc1Br)C2
InChIInChI=1S/C12H12BrN3O3S2/c1-15-7-14-10-6-16(4-2-8(10)11(15)17)21(18,19)12-9(13)3-5-20-12/h3,5,7H,2,4,6H2,1H3
InChIKeySQLOIBQGPDLOQN-UHFFFAOYSA-N
XLogP1.35
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 167935821) is 7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cn1cnc2c(c1=O)CCN(S(=O)(=O)c1sccc1Br)C2.
What is the InChIKey of 7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SQLOIBQGPDLOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S2/c1-15-7-14-10-6-16(4-2-8(10)11(15)17)21(18,19)12-9(13)3-5-20-12/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 390.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167935821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).