ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate

C19H17N3O4S — CID 11485897

IUPACethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2[nH]c(=S)[nH]c(=O)c2C1c1c[nH]c2ccccc12
InChIInChI=1S/C19H17N3O4S/c1-3-25-18(24)13-9(2)26-17-15(16(23)21-19(27)22-17)14(13)11-8-20-12-7-5-4-6-10(11)12/h4-8,14,20H,3H2,1-2H3,(H2,21,22,23,27)
InChIKeyDEYPPZOWWGOIOP-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.28
Rot. Bonds3

About ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate

ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 11485897) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID11485897
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Nameethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2[nH]c(=S)[nH]c(=O)c2C1c1c[nH]c2ccccc12
InChIInChI=1S/C19H17N3O4S/c1-3-25-18(24)13-9(2)26-17-15(16(23)21-19(27)22-17)14(13)11-8-20-12-7-5-4-6-10(11)12/h4-8,14,20H,3H2,1-2H3,(H2,21,22,23,27)
InChIKeyDEYPPZOWWGOIOP-UHFFFAOYSA-N
XLogP3.28
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate (CID 11485897) is ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Oc2[nH]c(=S)[nH]c(=O)c2C1c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DEYPPZOWWGOIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-3-25-18(24)13-9(2)26-17-15(16(23)21-19(27)22-17)14(13)11-8-20-12-7-5-4-6-10(11)12/h4-8,14,20H,3H2,1-2H3,(H2,21,22,23,27).
What are the key properties of ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-indol-3-yl)-7-methyl-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 11485897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).