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

C13H9N5O5S — CID 42556721

IUPAC(5S)-7-amino-5-(5-methyl-4-nitrothiophen-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)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N5O5S/c1-4-6(18(21)22)2-7(24-4)8-5(3-14)10(15)23-12-9(8)11(19)16-13(20)17-12/h2,8H,15H2,1H3,(H2,16,17,19,20)/t8-/m1/s1
InChIKeyCXJVDCUWPNQJKI-MRVPVSSYSA-N
MW347.31 g/mol
LogP0.56
Rot. Bonds2

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

(5S)-7-amino-5-(5-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 42556721) has the molecular formula C13H9N5O5S and a molecular weight of 347.31 g/mol. Its IUPAC name is (5S)-7-amino-5-(5-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-5-(5-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID42556721
Molecular FormulaC13H9N5O5S
Molecular Weight347.31 g/mol
Exact Mass347.03
IUPAC Name(5S)-7-amino-5-(5-methyl-4-nitrothiophen-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)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N5O5S/c1-4-6(18(21)22)2-7(24-4)8-5(3-14)10(15)23-12-9(8)11(19)16-13(20)17-12/h2,8H,15H2,1H3,(H2,16,17,19,20)/t8-/m1/s1
InChIKeyCXJVDCUWPNQJKI-MRVPVSSYSA-N
XLogP0.56
TPSA167.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-7-amino-5-(5-bromothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 40573093
(5S)-7-amino-5-(4-chloro-3-nitrophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613579
7-amino-5-(2,6-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3466377
(5S)-7-amino-5-(3,4-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
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-5-(3-bromo-4-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7679460
(5S)-7-amino-2,4-dioxo-5-(3-phenoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1392061
(4R)-2-amino-7-methyl-4-(4-nitrophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 7157419

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(5-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-5-(5-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 42556721) is (5S)-7-amino-5-(5-methyl-4-nitrothiophen-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-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-5-(5-methyl-4-nitrothiophen-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)cc1[N+](=O)[O-].
What is the InChIKey of (5S)-7-amino-5-(5-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is CXJVDCUWPNQJKI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H9N5O5S/c1-4-6(18(21)22)2-7(24-4)8-5(3-14)10(15)23-12-9(8)11(19)16-13(20)17-12/h2,8H,15H2,1H3,(H2,16,17,19,20)/t8-/m1/s1.
What are the key properties of (5S)-7-amino-5-(5-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-5-(5-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 347.31 g/mol, XLogP of 0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-5-(5-methyl-4-nitrothiophen-2-yl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 42556721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).