4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide

C24H21N3O5S — CID 4305601

IUPAC4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C24H21N3O5S/c1-30-19-12-15(13-20(31-2)21(19)32-3)25-22(28)14-8-10-16(11-9-14)27-23(29)17-6-4-5-7-18(17)26-24(27)33/h4-13H,1-3H3,(H,25,28)(H,26,33)
InChIKeyDZYKSROFZXAGHQ-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.33
Rot. Bonds6

About 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide

4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 4305601) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID4305601
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C24H21N3O5S/c1-30-19-12-15(13-20(31-2)21(19)32-3)25-22(28)14-8-10-16(11-9-14)27-23(29)17-6-4-5-7-18(17)26-24(27)33/h4-13H,1-3H3,(H,25,28)(H,26,33)
InChIKeyDZYKSROFZXAGHQ-UHFFFAOYSA-N
XLogP4.33
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 126479051
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3408389
3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4279776
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide
CID 126478539
N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
4-(2,5-dimethylpyrrol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26717528
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 4091041
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3639013
N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 4098321
3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5143124
methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289182

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide (CID 4305601) is 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is DZYKSROFZXAGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-30-19-12-15(13-20(31-2)21(19)32-3)25-22(28)14-8-10-16(11-9-14)27-23(29)17-6-4-5-7-18(17)26-24(27)33/h4-13H,1-3H3,(H,25,28)(H,26,33).
What are the key properties of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide?
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 463.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 4305601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).