(5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C13H9BrN4O3S — CID 7726228

IUPAC(5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCc1sc([C@H]2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1Br
InChIInChI=1S/C13H9BrN4O3S/c1-4-6(14)2-7(22-4)8-5(3-15)10(16)21-12-9(8)11(19)17-13(20)18-12/h2,8H,16H2,1H3,(H2,17,18,19,20)/t8-/m1/s1
InChIKeySEFLMUSSIFSTTC-MRVPVSSYSA-N
MW381.21 g/mol
LogP1.41
Rot. Bonds1

About (5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

(5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 7726228) has the molecular formula C13H9BrN4O3S and a molecular weight of 381.21 g/mol. Its IUPAC name is (5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID7726228
Molecular FormulaC13H9BrN4O3S
Molecular Weight381.21 g/mol
Exact Mass379.96
IUPAC Name(5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCc1sc([C@H]2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1Br
InChIInChI=1S/C13H9BrN4O3S/c1-4-6(14)2-7(22-4)8-5(3-15)10(16)21-12-9(8)11(19)17-13(20)18-12/h2,8H,16H2,1H3,(H2,17,18,19,20)/t8-/m1/s1
InChIKeySEFLMUSSIFSTTC-MRVPVSSYSA-N
XLogP1.41
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 7726228) is (5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is Cc1sc([C@H]2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1Br.
What is the InChIKey of (5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is SEFLMUSSIFSTTC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H9BrN4O3S/c1-4-6(14)2-7(22-4)8-5(3-15)10(16)21-12-9(8)11(19)17-13(20)18-12/h2,8H,16H2,1H3,(H2,17,18,19,20)/t8-/m1/s1.
What are the key properties of (5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 381.21 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-5-(4-bromo-5-methylthiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 7726228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).