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

C23H20N4O3S — CID 3542917

IUPAC3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(Cn2c(=S)[nH]c3cc(C(=O)NCc4cccnc4)ccc3c2=O)cc1
InChIInChI=1S/C23H20N4O3S/c1-30-18-7-4-15(5-8-18)14-27-22(29)19-9-6-17(11-20(19)26-23(27)31)21(28)25-13-16-3-2-10-24-12-16/h2-12H,13-14H2,1H3,(H,25,28)(H,26,31)
InChIKeyKZCAKRGMOFAKLC-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.44
Rot. Bonds6

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

3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 3542917) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID3542917
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(Cn2c(=S)[nH]c3cc(C(=O)NCc4cccnc4)ccc3c2=O)cc1
InChIInChI=1S/C23H20N4O3S/c1-30-18-7-4-15(5-8-18)14-27-22(29)19-9-6-17(11-20(19)26-23(27)31)21(28)25-13-16-3-2-10-24-12-16/h2-12H,13-14H2,1H3,(H,25,28)(H,26,31)
InChIKeyKZCAKRGMOFAKLC-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-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 3542917) is 3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)NCc4cccnc4)ccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is KZCAKRGMOFAKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-30-18-7-4-15(5-8-18)14-27-22(29)19-9-6-17(11-20(19)26-23(27)31)21(28)25-13-16-3-2-10-24-12-16/h2-12H,13-14H2,1H3,(H,25,28)(H,26,31).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-[(4-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-[(4-methoxyphenyl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3542917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).