3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H20N4O3S — CID 4592936

IUPAC3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O
InChIInChI=1S/C23H20N4O3S/c1-30-20-7-3-2-6-17(20)14-27-22(29)18-9-8-16(11-19(18)26-23(27)31)21(28)25-13-15-5-4-10-24-12-15/h2-12H,13-14H2,1H3,(H,25,28)(H,26,31)
InChIKeyYPVYQNRPZSWPQT-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.44
Rot. Bonds6

About 3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4592936) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4592936
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O
InChIInChI=1S/C23H20N4O3S/c1-30-20-7-3-2-6-17(20)14-27-22(29)18-9-8-16(11-19(18)26-23(27)31)21(28)25-13-15-5-4-10-24-12-15/h2-12H,13-14H2,1H3,(H,25,28)(H,26,31)
InChIKeyYPVYQNRPZSWPQT-UHFFFAOYSA-N
XLogP3.44
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.44
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 3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4592936) is 3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is YPVYQNRPZSWPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-30-20-7-3-2-6-17(20)14-27-22(29)18-9-8-16(11-19(18)26-23(27)31)21(28)25-13-15-5-4-10-24-12-15/h2-12H,13-14H2,1H3,(H,25,28)(H,26,31).
What are the key properties of 3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4592936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).