7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one

C33H29N3O3S — CID 46362440

IUPAC7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3ccc(C)cc3)nc3cc(C(=O)N4CCc5ccccc5C4)ccc3c2=O)cc1
InChIInChI=1S/C33H29N3O3S/c1-22-7-9-23(10-8-22)21-40-33-34-30-19-25(31(37)35-18-17-24-5-3-4-6-26(24)20-35)11-16-29(30)32(38)36(33)27-12-14-28(39-2)15-13-27/h3-16,19H,17-18,20-21H2,1-2H3
InChIKeyLGKJOZINSDNPHT-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.19
Rot. Bonds6

About 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one

7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 46362440) has the molecular formula C33H29N3O3S and a molecular weight of 547.68 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID46362440
Molecular FormulaC33H29N3O3S
Molecular Weight547.68 g/mol
Exact Mass547.19
IUPAC Name7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3ccc(C)cc3)nc3cc(C(=O)N4CCc5ccccc5C4)ccc3c2=O)cc1
InChIInChI=1S/C33H29N3O3S/c1-22-7-9-23(10-8-22)21-40-33-34-30-19-25(31(37)35-18-17-24-5-3-4-6-26(24)20-35)11-16-29(30)32(38)36(33)27-12-14-28(39-2)15-13-27/h3-16,19H,17-18,20-21H2,1-2H3
InChIKeyLGKJOZINSDNPHT-UHFFFAOYSA-N
XLogP6.19
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362449
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 46362504
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362416
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362419
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one (CID 46362440) is 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one is COc1ccc(-n2c(SCc3ccc(C)cc3)nc3cc(C(=O)N4CCc5ccccc5C4)ccc3c2=O)cc1.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is LGKJOZINSDNPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3S/c1-22-7-9-23(10-8-22)21-40-33-34-30-19-25(31(37)35-18-17-24-5-3-4-6-26(24)20-35)11-16-29(30)32(38)36(33)27-12-14-28(39-2)15-13-27/h3-16,19H,17-18,20-21H2,1-2H3.
What are the key properties of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one?
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 547.68 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46362440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).