3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H16N4O3S — CID 5143124

IUPAC3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccnc4)ccc3c2=O)cc1
InChIInChI=1S/C21H16N4O3S/c1-28-16-7-5-15(6-8-16)25-20(27)17-9-4-13(11-18(17)24-21(25)29)19(26)23-14-3-2-10-22-12-14/h2-12H,1H3,(H,23,26)(H,24,29)
InChIKeyPCHUPDZTEAQWQG-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.70
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 5143124) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID5143124
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccnc4)ccc3c2=O)cc1
InChIInChI=1S/C21H16N4O3S/c1-28-16-7-5-15(6-8-16)25-20(27)17-9-4-13(11-18(17)24-21(25)29)19(26)23-14-3-2-10-22-12-14/h2-12H,1H3,(H,23,26)(H,24,29)
InChIKeyPCHUPDZTEAQWQG-UHFFFAOYSA-N
XLogP3.70
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3639013
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3408389
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289155
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 93155352
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4305601
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide
CID 126478539
3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4279776
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323
2,4-dioxo-3-phenyl-N-(3-pyridin-4-yloxyphenyl)-1H-quinazoline-7-carboxamide
CID 154851202
N-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215319
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3613177

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 5143124) is 3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccnc4)ccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is PCHUPDZTEAQWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-28-16-7-5-15(6-8-16)25-20(27)17-9-4-13(11-18(17)24-21(25)29)19(26)23-14-3-2-10-22-12-14/h2-12H,1H3,(H,23,26)(H,24,29).
What are the key properties of 3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 5143124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).