3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C25H18ClN3O2S — CID 2089345

IUPAC3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C25H18ClN3O2S/c26-17-10-11-19-22(12-17)28-25(29(24(19)31)14-16-6-2-1-3-7-16)32-15-23(30)20-13-27-21-9-5-4-8-18(20)21/h1-13,27H,14-15H2
InChIKeyLVDIAZVBNKTOSB-UHFFFAOYSA-N
MW459.96 g/mol
LogP5.55
Rot. Bonds6

About 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 2089345) has the molecular formula C25H18ClN3O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID2089345
Molecular FormulaC25H18ClN3O2S
Molecular Weight459.96 g/mol
Exact Mass459.08
IUPAC Name3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C25H18ClN3O2S/c26-17-10-11-19-22(12-17)28-25(29(24(19)31)14-16-6-2-1-3-7-16)32-15-23(30)20-13-27-21-9-5-4-8-18(20)21/h1-13,27H,14-15H2
InChIKeyLVDIAZVBNKTOSB-UHFFFAOYSA-N
XLogP5.55
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(1H-indol-3-yl)ethanone
CID 3354677
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 4041404
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 41059209
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2087664
N-[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16571538
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 4529500
N'-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-chlorobenzohydrazide
CID 3308444
N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46284477
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2080808

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 2089345) is 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one is O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is LVDIAZVBNKTOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2S/c26-17-10-11-19-22(12-17)28-25(29(24(19)31)14-16-6-2-1-3-7-16)32-15-23(30)20-13-27-21-9-5-4-8-18(20)21/h1-13,27H,14-15H2.
What are the key properties of 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 459.96 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2089345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).