2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one

C27H25N3O4S — CID 46362524

IUPAC2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(SCc3ccccc3)nc3cc(C(=O)N4CCOCC4)ccc3c2=O)c1
InChIInChI=1S/C27H25N3O4S/c1-33-22-9-5-8-21(17-22)30-26(32)23-11-10-20(25(31)29-12-14-34-15-13-29)16-24(23)28-27(30)35-18-19-6-3-2-4-7-19/h2-11,16-17H,12-15,18H2,1H3
InChIKeyGLTRIKLOJBGQPJ-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.16
Rot. Bonds6

About 2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one

2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one (PubChem CID 46362524) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
PubChem CID46362524
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(SCc3ccccc3)nc3cc(C(=O)N4CCOCC4)ccc3c2=O)c1
InChIInChI=1S/C27H25N3O4S/c1-33-22-9-5-8-21(17-22)30-26(32)23-11-10-20(25(31)29-12-14-34-15-13-29)16-24(23)28-27(30)35-18-19-6-3-2-4-7-19/h2-11,16-17H,12-15,18H2,1H3
InChIKeyGLTRIKLOJBGQPJ-UHFFFAOYSA-N
XLogP4.16
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362514
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-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 46362264
3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 3479065
N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362500
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 46362440
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362129
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one (CID 46362524) is 2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one is COc1cccc(-n2c(SCc3ccccc3)nc3cc(C(=O)N4CCOCC4)ccc3c2=O)c1.
What is the InChIKey of 2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one?
The InChIKey is GLTRIKLOJBGQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-33-22-9-5-8-21(17-22)30-26(32)23-11-10-20(25(31)29-12-14-34-15-13-29)16-24(23)28-27(30)35-18-19-6-3-2-4-7-19/h2-11,16-17H,12-15,18H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one?
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one has a molecular weight of 487.58 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46362524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).