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

C16H15N3O5S — CID 171347347

IUPACmethyl 7-amino-5-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C16H15N3O5S/c1-22-8-5-3-7(4-6-8)9-10(15(21)23-2)12(17)24-14-11(9)13(20)18-16(25)19-14/h3-6,9H,17H2,1-2H3,(H2,18,19,20,25)
InChIKeyAEJFECCPYUXUFT-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.31
Rot. Bonds3

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

methyl 7-amino-5-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 171347347) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is methyl 7-amino-5-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-5-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID171347347
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Namemethyl 7-amino-5-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C16H15N3O5S/c1-22-8-5-3-7(4-6-8)9-10(15(21)23-2)12(17)24-14-11(9)13(20)18-16(25)19-14/h3-6,9H,17H2,1-2H3,(H2,18,19,20,25)
InChIKeyAEJFECCPYUXUFT-UHFFFAOYSA-N
XLogP1.31
TPSA119.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-amino-5-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate (CID 171347347) is methyl 7-amino-5-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-amino-5-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-amino-5-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of methyl 7-amino-5-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AEJFECCPYUXUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-22-8-5-3-7(4-6-8)9-10(15(21)23-2)12(17)24-14-11(9)13(20)18-16(25)19-14/h3-6,9H,17H2,1-2H3,(H2,18,19,20,25).
What are the key properties of methyl 7-amino-5-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
methyl 7-amino-5-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-5-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 171347347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).