2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide

C25H22ClN3O2S — CID 2087664

IUPAC2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H22ClN3O2S/c1-17(19-10-6-3-7-11-19)27-23(30)16-32-25-28-22-14-20(26)12-13-21(22)24(31)29(25)15-18-8-4-2-5-9-18/h2-14,17H,15-16H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeySVIDYGLMYQZSAN-KRWDZBQOSA-N
MW463.99 g/mol
LogP5.07
Rot. Bonds7

About 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide

2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 2087664) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
PubChem CID2087664
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H22ClN3O2S/c1-17(19-10-6-3-7-11-19)27-23(30)16-32-25-28-22-14-20(26)12-13-21(22)24(31)29(25)15-18-8-4-2-5-9-18/h2-14,17H,15-16H2,1H3,(H,27,30)/t17-/m0/s1
InChIKeySVIDYGLMYQZSAN-KRWDZBQOSA-N
XLogP5.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2611286
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 55317908
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137
N-[1-(4-chlorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112776358
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 60594600
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2660956
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7558522
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 41052877
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656
N-[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16571538

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide (CID 2087664) is 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is SVIDYGLMYQZSAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-17(19-10-6-3-7-11-19)27-23(30)16-32-25-28-22-14-20(26)12-13-21(22)24(31)29(25)15-18-8-4-2-5-9-18/h2-14,17H,15-16H2,1H3,(H,27,30)/t17-/m0/s1.
What are the key properties of 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide?
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 463.99 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 2087664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).