5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

C12H5BrN4O3S — CID 3724392

IUPAC5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2cc(Br)cs2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O
InChIInChI=1S/C12H5BrN4O3S/c13-4-1-6(21-3-4)7-5(2-14)10(18)15-9-8(7)11(19)17-12(20)16-9/h1,3H,(H3,15,16,17,18,19,20)
InChIKeyTUFYNMJVQCRUTL-UHFFFAOYSA-N
MW365.17 g/mol
LogP1.27
Rot. Bonds1

About 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 3724392) has the molecular formula C12H5BrN4O3S and a molecular weight of 365.17 g/mol. Its IUPAC name is 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID3724392
Molecular FormulaC12H5BrN4O3S
Molecular Weight365.17 g/mol
Exact Mass363.93
IUPAC Name5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2cc(Br)cs2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O
InChIInChI=1S/C12H5BrN4O3S/c13-4-1-6(21-3-4)7-5(2-14)10(18)15-9-8(7)11(19)17-12(20)16-9/h1,3H,(H3,15,16,17,18,19,20)
InChIKeyTUFYNMJVQCRUTL-UHFFFAOYSA-N
XLogP1.27
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 3724392) is 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile is N#Cc1c(-c2cc(Br)cs2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O.
What is the InChIKey of 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is TUFYNMJVQCRUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrN4O3S/c13-4-1-6(21-3-4)7-5(2-14)10(18)15-9-8(7)11(19)17-12(20)16-9/h1,3H,(H3,15,16,17,18,19,20).
What are the key properties of 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 365.17 g/mol, XLogP of 1.27, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 3724392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).