2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide

C29H30ClN3O4S — CID 4062142

IUPAC2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide
SMILESCCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(Cl)cc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C29H30ClN3O4S/c1-5-26(27(34)31-21-8-6-7-18(2)15-21)38-29-32-23-17-25(37-4)24(36-3)16-22(23)28(35)33(29)14-13-19-9-11-20(30)12-10-19/h6-12,15-17,26H,5,13-14H2,1-4H3,(H,31,34)
InChIKeyQSFAMKKRDHNEMZ-UHFFFAOYSA-N
MW552.10 g/mol
LogP6.13
Rot. Bonds10

About 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide

2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide (PubChem CID 4062142) has the molecular formula C29H30ClN3O4S and a molecular weight of 552.10 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide
PubChem CID4062142
Molecular FormulaC29H30ClN3O4S
Molecular Weight552.10 g/mol
Exact Mass551.16
IUPAC Name2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide
SMILESCCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(Cl)cc1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C29H30ClN3O4S/c1-5-26(27(34)31-21-8-6-7-18(2)15-21)38-29-32-23-17-25(37-4)24(36-3)16-22(23)28(35)33(29)14-13-19-9-11-20(30)12-10-19/h6-12,15-17,26H,5,13-14H2,1-4H3,(H,31,34)
InChIKeyQSFAMKKRDHNEMZ-UHFFFAOYSA-N
XLogP6.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.10
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide
CID 46370171
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 46370166
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
CID 46370168
N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084198
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide
CID 46370189
N-benzyl-2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3482548
2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
CID 4993752
2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 4993750
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[7-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 99669662
N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide
CID 164883467
N-(2-ethoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084192
(2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7455812

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide?
The IUPAC name of 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide (CID 4062142) is 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide.
What is the SMILES notation for 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide?
The canonical SMILES for 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide is CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(Cl)cc1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide?
The InChIKey is QSFAMKKRDHNEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4S/c1-5-26(27(34)31-21-8-6-7-18(2)15-21)38-29-32-23-17-25(37-4)24(36-3)16-22(23)28(35)33(29)14-13-19-9-11-20(30)12-10-19/h6-12,15-17,26H,5,13-14H2,1-4H3,(H,31,34).
What are the key properties of 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide?
2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide has a molecular weight of 552.10 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide is sourced from PubChem (CID 4062142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).