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

C28H30N4O6S2 — CID 46370173

IUPAC2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCOc1cc2nc(SCC(=O)NCCc3ccccc3)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2cc1OC
InChIInChI=1S/C28H30N4O6S2/c1-37-24-16-22-23(17-25(24)38-2)31-28(39-18-26(33)30-14-12-19-6-4-3-5-7-19)32(27(22)34)15-13-20-8-10-21(11-9-20)40(29,35)36/h3-11,16-17H,12-15,18H2,1-2H3,(H,30,33)(H2,29,35,36)
InChIKeyWSCZSRORIOFYHO-UHFFFAOYSA-N
MW582.70 g/mol
LogP2.75
Rot. Bonds12

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

2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 46370173) has the molecular formula C28H30N4O6S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID46370173
Molecular FormulaC28H30N4O6S2
Molecular Weight582.70 g/mol
Exact Mass582.16
IUPAC Name2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCOc1cc2nc(SCC(=O)NCCc3ccccc3)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2cc1OC
InChIInChI=1S/C28H30N4O6S2/c1-37-24-16-22-23(17-25(24)38-2)31-28(39-18-26(33)30-14-12-19-6-4-3-5-7-19)32(27(22)34)15-13-20-8-10-21(11-9-20)40(29,35)36/h3-11,16-17H,12-15,18H2,1-2H3,(H,30,33)(H2,29,35,36)
InChIKeyWSCZSRORIOFYHO-UHFFFAOYSA-N
XLogP2.75
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775
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-(2-phenylethyl)acetamide
CID 3238634
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 46370166
methyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4299699
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
CID 46370168
N-[(E)-1-(2,5-dimethoxyphenyl)ethylideneamino]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylacetamide
CID 165416988
2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 164883462
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 22589701
N-(3-chloro-4-methylphenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylbutanamide
CID 46370171
methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4596003

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-phenylethyl)acetamide?
The IUPAC name of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 46370173) is 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is COc1cc2nc(SCC(=O)NCCc3ccccc3)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2cc1OC.
What is the InChIKey of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is WSCZSRORIOFYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S2/c1-37-24-16-22-23(17-25(24)38-2)31-28(39-18-26(33)30-14-12-19-6-4-3-5-7-19)32(27(22)34)15-13-20-8-10-21(11-9-20)40(29,35)36/h3-11,16-17H,12-15,18H2,1-2H3,(H,30,33)(H2,29,35,36).
What are the key properties of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 582.70 g/mol, XLogP of 2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-phenylethyl)acetamide is sourced from PubChem (CID 46370173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).