3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C15H11BrN4O2S — CID 170772529

IUPAC3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCc1cncc(-n2c(=O)c3sc(Br)cc3n(CCC#N)c2=O)c1
InChIInChI=1S/C15H11BrN4O2S/c1-9-5-10(8-18-7-9)20-14(21)13-11(6-12(16)23-13)19(15(20)22)4-2-3-17/h5-8H,2,4H2,1H3
InChIKeyUHFJGFUIYBMOEY-UHFFFAOYSA-N
MW391.25 g/mol
LogP2.59
Rot. Bonds3

About 3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772529) has the molecular formula C15H11BrN4O2S and a molecular weight of 391.25 g/mol. Its IUPAC name is 3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170772529
Molecular FormulaC15H11BrN4O2S
Molecular Weight391.25 g/mol
Exact Mass389.98
IUPAC Name3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCc1cncc(-n2c(=O)c3sc(Br)cc3n(CCC#N)c2=O)c1
InChIInChI=1S/C15H11BrN4O2S/c1-9-5-10(8-18-7-9)20-14(21)13-11(6-12(16)23-13)19(15(20)22)4-2-3-17/h5-8H,2,4H2,1H3
InChIKeyUHFJGFUIYBMOEY-UHFFFAOYSA-N
XLogP2.59
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-bromo-3-[5-(dimethylamino)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772982
5-[6-bromo-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-4-methylpyridine-3-carbonitrile
CID 170773070
3-[6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-(5-methyl-3-pyridinyl)-2,4-dioxofuro[3,2-d]pyrimidin-1-yl]propanenitrile
CID 177214163
2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile
CID 170772538
2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 170773926
3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772404
(3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile
CID 170772757
2-[3-(5-chloro-4-methyl-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile
CID 170773033
3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772230
3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772261
2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile
CID 170773368
3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772228

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772529) is 3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is Cc1cncc(-n2c(=O)c3sc(Br)cc3n(CCC#N)c2=O)c1.
What is the InChIKey of 3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is UHFJGFUIYBMOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O2S/c1-9-5-10(8-18-7-9)20-14(21)13-11(6-12(16)23-13)19(15(20)22)4-2-3-17/h5-8H,2,4H2,1H3.
What are the key properties of 3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 391.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).