2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

C26H25N3O3S — CID 46362072

IUPAC2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(SCc3ccccc3)nc3cc(C(=O)NC(C)C)ccc3c2=O)cc1
InChIInChI=1S/C26H25N3O3S/c1-17(2)27-24(30)19-9-14-22-23(15-19)28-26(33-16-18-7-5-4-6-8-18)29(25(22)31)20-10-12-21(32-3)13-11-20/h4-15,17H,16H2,1-3H3,(H,27,30)
InChIKeyUGRSTQAKPSYFNX-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.82
Rot. Bonds7

About 2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46362072) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID46362072
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(SCc3ccccc3)nc3cc(C(=O)NC(C)C)ccc3c2=O)cc1
InChIInChI=1S/C26H25N3O3S/c1-17(2)27-24(30)19-9-14-22-23(15-19)28-26(33-16-18-7-5-4-6-8-18)29(25(22)31)20-10-12-21(32-3)13-11-20/h4-15,17H,16H2,1-3H3,(H,27,30)
InChIKeyUGRSTQAKPSYFNX-UHFFFAOYSA-N
XLogP4.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362129
3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284617
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284315
3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361909
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362139
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2574905
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284325
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284311
N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284287
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362158

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46362072) is 2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is COc1ccc(-n2c(SCc3ccccc3)nc3cc(C(=O)NC(C)C)ccc3c2=O)cc1.
What is the InChIKey of 2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is UGRSTQAKPSYFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-17(2)27-24(30)19-9-14-22-23(15-19)28-26(33-16-18-7-5-4-6-8-18)29(25(22)31)20-10-12-21(32-3)13-11-20/h4-15,17H,16H2,1-3H3,(H,27,30).
What are the key properties of 2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46362072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).