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

C12H7BrN4O3S — CID 40573093

IUPAC(5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(Br)s1
InChIInChI=1S/C12H7BrN4O3S/c13-6-2-1-5(21-6)7-4(3-14)9(15)20-11-8(7)10(18)16-12(19)17-11/h1-2,7H,15H2,(H2,16,17,18,19)/t7-/m1/s1
InChIKeySKUDMWZQLXECNY-SSDOTTSWSA-N
MW367.18 g/mol
LogP1.11
Rot. Bonds1

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

(5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 40573093) has the molecular formula C12H7BrN4O3S and a molecular weight of 367.18 g/mol. Its IUPAC name is (5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID40573093
Molecular FormulaC12H7BrN4O3S
Molecular Weight367.18 g/mol
Exact Mass365.94
IUPAC Name(5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(Br)s1
InChIInChI=1S/C12H7BrN4O3S/c13-6-2-1-5(21-6)7-4(3-14)9(15)20-11-8(7)10(18)16-12(19)17-11/h1-2,7H,15H2,(H2,16,17,18,19)/t7-/m1/s1
InChIKeySKUDMWZQLXECNY-SSDOTTSWSA-N
XLogP1.11
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
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 ≤ 106

Analyze (5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3466377
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7679460
(5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1119248
(5S)-7-amino-5-(4-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7909360
(5S)-7-amino-5-(5-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 42556721
7-amino-5-(2,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3118435
(5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 765321
(5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 25367847
(5R)-7-amino-5-(4-ethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 968064
(5S)-7-amino-2,4-dioxo-5-(3-phenoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1392061
(4R)-6-amino-4-(5-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1239485
6-amino-4-(5-bromothiophen-2-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156357

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 40573093) is (5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(Br)s1.
What is the InChIKey of (5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is SKUDMWZQLXECNY-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H7BrN4O3S/c13-6-2-1-5(21-6)7-4(3-14)9(15)20-11-8(7)10(18)16-12(19)17-11/h1-2,7H,15H2,(H2,16,17,18,19)/t7-/m1/s1.
What are the key properties of (5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[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 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 40573093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).