2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

C24H28ClN3O3S — CID 42975295

IUPAC2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCCC(C)c1ccc(-n2c(SCC(=O)NCCCOC)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C24H28ClN3O3S/c1-4-16(2)17-6-9-19(10-7-17)28-23(30)20-14-18(25)8-11-21(20)27-24(28)32-15-22(29)26-12-5-13-31-3/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,26,29)
InChIKeyLCMWLJAUCSSHCL-UHFFFAOYSA-N
MW474.03 g/mol
LogP4.80
Rot. Bonds10

About 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 42975295) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID42975295
Molecular FormulaC24H28ClN3O3S
Molecular Weight474.03 g/mol
Exact Mass473.15
IUPAC Name2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCCC(C)c1ccc(-n2c(SCC(=O)NCCCOC)nc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C24H28ClN3O3S/c1-4-16(2)17-6-9-19(10-7-17)28-23(30)20-14-18(25)8-11-21(20)27-24(28)32-15-22(29)26-12-5-13-31-3/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,26,29)
InChIKeyLCMWLJAUCSSHCL-UHFFFAOYSA-N
XLogP4.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide with MolForge

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Related Compounds

2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 7358934
N-butyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7691661
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7358930
3-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 24587625
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526601
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 18201372
N-[4-[2-[3-[4-[(2R)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylacetyl]phenyl]-3-methylbutanamide
CID 2471501
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 41167763
2-[3-(4-butan-2-ylphenyl)-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 3409635
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 2648054
2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 7907724

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 42975295) is 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is CCC(C)c1ccc(-n2c(SCC(=O)NCCCOC)nc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is LCMWLJAUCSSHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3S/c1-4-16(2)17-6-9-19(10-7-17)28-23(30)20-14-18(25)8-11-21(20)27-24(28)32-15-22(29)26-12-5-13-31-3/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,26,29).
What are the key properties of 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 474.03 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butan-2-ylphenyl)-6-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 42975295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).