methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate

C17H17N3O6S — CID 171355387

IUPACmethyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H17N3O6S/c1-23-8-5-4-7(6-9(8)24-2)10-11(16(22)25-3)13(18)26-15-12(10)14(21)19-17(27)20-15/h4-6,10H,18H2,1-3H3,(H2,19,20,21,27)
InChIKeyYGZSVRPWNMTWSR-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.32
Rot. Bonds4

About methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate

methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 171355387) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID171355387
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Namemethyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H17N3O6S/c1-23-8-5-4-7(6-9(8)24-2)10-11(16(22)25-3)13(18)26-15-12(10)14(21)19-17(27)20-15/h4-6,10H,18H2,1-3H3,(H2,19,20,21,27)
InChIKeyYGZSVRPWNMTWSR-UHFFFAOYSA-N
XLogP1.32
TPSA128.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate (CID 171355387) is methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YGZSVRPWNMTWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-23-8-5-4-7(6-9(8)24-2)10-11(16(22)25-3)13(18)26-15-12(10)14(21)19-17(27)20-15/h4-6,10H,18H2,1-3H3,(H2,19,20,21,27).
What are the key properties of methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-5-(3,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 171355387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).