6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one

C20H16N4O3S — CID 86574800

IUPAC6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one
SMILESCOc1cccc(-c2nc3[nH]c(=S)[nH]c(=O)c3nc2-c2cccc(OC)c2)c1
InChIInChI=1S/C20H16N4O3S/c1-26-13-7-3-5-11(9-13)15-16(12-6-4-8-14(10-12)27-2)22-18-17(21-15)19(25)24-20(28)23-18/h3-10H,1-2H3,(H2,22,23,24,25,28)
InChIKeyMPYMQBUJNQWYFW-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.73
Rot. Bonds4

About 6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one

6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one (PubChem CID 86574800) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one.

Molecular Properties

Compound Name6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one
PubChem CID86574800
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one
SMILESCOc1cccc(-c2nc3[nH]c(=S)[nH]c(=O)c3nc2-c2cccc(OC)c2)c1
InChIInChI=1S/C20H16N4O3S/c1-26-13-7-3-5-11(9-13)15-16(12-6-4-8-14(10-12)27-2)22-18-17(21-15)19(25)24-20(28)23-18/h3-10H,1-2H3,(H2,22,23,24,25,28)
InChIKeyMPYMQBUJNQWYFW-UHFFFAOYSA-N
XLogP3.73
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one?
The IUPAC name of 6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one (CID 86574800) is 6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one.
What is the SMILES notation for 6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one?
The canonical SMILES for 6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one is COc1cccc(-c2nc3[nH]c(=S)[nH]c(=O)c3nc2-c2cccc(OC)c2)c1.
What is the InChIKey of 6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one?
The InChIKey is MPYMQBUJNQWYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-26-13-7-3-5-11(9-13)15-16(12-6-4-8-14(10-12)27-2)22-18-17(21-15)19(25)24-20(28)23-18/h3-10H,1-2H3,(H2,22,23,24,25,28).
What are the key properties of 6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one?
6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one has a molecular weight of 392.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(3-methoxyphenyl)-2-sulfanylidene-1H-pteridin-4-one is sourced from PubChem (CID 86574800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).