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

C22H16ClN3O3S — CID 3639013

IUPACN-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccc(Cl)c4)ccc3c2=O)cc1
InChIInChI=1S/C22H16ClN3O3S/c1-29-17-8-6-16(7-9-17)26-21(28)18-10-5-13(11-19(18)25-22(26)30)20(27)24-15-4-2-3-14(23)12-15/h2-12H,1H3,(H,24,27)(H,25,30)
InChIKeyYLQXPMGBRFFDKO-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.96
Rot. Bonds4

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

N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 3639013) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID3639013
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC NameN-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccc(Cl)c4)ccc3c2=O)cc1
InChIInChI=1S/C22H16ClN3O3S/c1-29-17-8-6-16(7-9-17)26-21(28)18-10-5-13(11-19(18)25-22(26)30)20(27)24-15-4-2-3-14(23)12-15/h2-12H,1H3,(H,24,27)(H,25,30)
InChIKeyYLQXPMGBRFFDKO-UHFFFAOYSA-N
XLogP4.96
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5143124
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
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide
CID 126478539
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-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215319
N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24502563
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3613177
N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3542921

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 3639013) is N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccc(Cl)c4)ccc3c2=O)cc1.
What is the InChIKey of N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is YLQXPMGBRFFDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-29-17-8-6-16(7-9-17)26-21(28)18-10-5-13(11-19(18)25-22(26)30)20(27)24-15-4-2-3-14(23)12-15/h2-12H,1H3,(H,24,27)(H,25,30).
What are the key properties of N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 437.91 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3639013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).