2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide

C29H32N4O7S2 — CID 46370166

IUPAC2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
SMILESCCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C29H32N4O7S2/c1-5-26(27(34)31-21-8-6-7-9-23(21)38-2)41-29-32-22-17-25(40-4)24(39-3)16-20(22)28(35)33(29)15-14-18-10-12-19(13-11-18)42(30,36)37/h6-13,16-17,26H,5,14-15H2,1-4H3,(H,31,34)(H2,30,36,37)
InChIKeyIORKQEQOJQMBHY-UHFFFAOYSA-N
MW612.73 g/mol
LogP3.82
Rot. Bonds12

About 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide

2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide (PubChem CID 46370166) has the molecular formula C29H32N4O7S2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide.

Molecular Properties

Compound Name2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
PubChem CID46370166
Molecular FormulaC29H32N4O7S2
Molecular Weight612.73 g/mol
Exact Mass612.17
IUPAC Name2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
SMILESCCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C29H32N4O7S2/c1-5-26(27(34)31-21-8-6-7-9-23(21)38-2)41-29-32-22-17-25(40-4)24(39-3)16-20(22)28(35)33(29)15-14-18-10-12-19(13-11-18)42(30,36)37/h6-13,16-17,26H,5,14-15H2,1-4H3,(H,31,34)(H2,30,36,37)
InChIKeyIORKQEQOJQMBHY-UHFFFAOYSA-N
XLogP3.82
TPSA151.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
CID 46370168
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-phenylethyl)acetamide
CID 46370173
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide
CID 46370189
2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)butanamide
CID 4062142
2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 4993750
N-(2-ethoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084192
2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide
CID 5189516
N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084198
(2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide
CID 27362180
2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 164883462
methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 3489132

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide?
The IUPAC name of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide (CID 46370166) is 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide.
What is the SMILES notation for 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide?
The canonical SMILES for 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide is CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide?
The InChIKey is IORKQEQOJQMBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O7S2/c1-5-26(27(34)31-21-8-6-7-9-23(21)38-2)41-29-32-22-17-25(40-4)24(39-3)16-20(22)28(35)33(29)15-14-18-10-12-19(13-11-18)42(30,36)37/h6-13,16-17,26H,5,14-15H2,1-4H3,(H,31,34)(H2,30,36,37).
What are the key properties of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide?
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide has a molecular weight of 612.73 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide is sourced from PubChem (CID 46370166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).