(5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C17H16N4O5S — CID 8613598

IUPAC(5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]c(=S)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C17H16N4O5S/c1-23-9-4-7(5-10(24-2)13(9)25-3)11-8(6-18)14(19)26-16-12(11)15(22)20-17(27)21-16/h4-5,11H,19H2,1-3H3,(H2,20,21,22,27)/t11-/m0/s1
InChIKeyCLMMUBHUKIUGLW-NSHDSACASA-N
MW388.41 g/mol
LogP1.68
Rot. Bonds4

About (5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

(5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 8613598) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is (5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID8613598
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name(5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]c(=S)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C17H16N4O5S/c1-23-9-4-7(5-10(24-2)13(9)25-3)11-8(6-18)14(19)26-16-12(11)15(22)20-17(27)21-16/h4-5,11H,19H2,1-3H3,(H2,20,21,22,27)/t11-/m0/s1
InChIKeyCLMMUBHUKIUGLW-NSHDSACASA-N
XLogP1.68
TPSA135.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 1387648
(5S)-7-amino-5-(4-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613585
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 69083077
(5S)-7-amino-5-(4-chloro-3-nitrophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613579
(5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613591
(5S)-7-amino-5-(furan-2-yl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613603
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
(5R)-7-amino-5-(5-bromo-2,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 25367847
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7555617
7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3400766
(4R)-6-amino-3-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086198
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 8613598) is (5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]c(=S)[nH]c(=O)c32)cc(OC)c1OC.
What is the InChIKey of (5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is CLMMUBHUKIUGLW-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-23-9-4-7(5-10(24-2)13(9)25-3)11-8(6-18)14(19)26-16-12(11)15(22)20-17(27)21-16/h4-5,11H,19H2,1-3H3,(H2,20,21,22,27)/t11-/m0/s1.
What are the key properties of (5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 388.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 8613598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).