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

C12H7BrN4O3S — CID 58957350

IUPAC5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1C(=O)Nc2[nH]c(=O)[nH]c(=O)c2C1c1cc(Br)cs1
InChIInChI=1S/C12H7BrN4O3S/c13-4-1-6(21-3-4)7-5(2-14)10(18)15-9-8(7)11(19)17-12(20)16-9/h1,3,5,7H,(H3,15,16,17,18,19,20)
InChIKeyKCKLAJHNEKIHSG-UHFFFAOYSA-N
MW367.18 g/mol
LogP1.11
Rot. Bonds1

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

5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 58957350) has the molecular formula C12H7BrN4O3S and a molecular weight of 367.18 g/mol. Its IUPAC name is 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID58957350
Molecular FormulaC12H7BrN4O3S
Molecular Weight367.18 g/mol
Exact Mass365.94
IUPAC Name5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1C(=O)Nc2[nH]c(=O)[nH]c(=O)c2C1c1cc(Br)cs1
InChIInChI=1S/C12H7BrN4O3S/c13-4-1-6(21-3-4)7-5(2-14)10(18)15-9-8(7)11(19)17-12(20)16-9/h1,3,5,7H,(H3,15,16,17,18,19,20)
InChIKeyKCKLAJHNEKIHSG-UHFFFAOYSA-N
XLogP1.11
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 51.11
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-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 58957350) is 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is N#CC1C(=O)Nc2[nH]c(=O)[nH]c(=O)c2C1c1cc(Br)cs1.
What is the InChIKey of 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is KCKLAJHNEKIHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O3S/c13-4-1-6(21-3-4)7-5(2-14)10(18)15-9-8(7)11(19)17-12(20)16-9/h1,3,5,7H,(H3,15,16,17,18,19,20).
What are the key properties of 5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
5-(4-bromothiophen-2-yl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 367.18 g/mol, XLogP of 1.11, 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-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 58957350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).