N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide

C27H22Cl2F3N3O4S — CID 164883467

IUPACN-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide
SMILESCOc1cc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n(CCc3ccc(C(F)(F)F)cc3)c(=O)c2cc1OC
InChIInChI=1S/C27H22Cl2F3N3O4S/c1-38-22-12-18-21(13-23(22)39-2)34-26(40-14-24(36)33-17-7-8-19(28)20(29)11-17)35(25(18)37)10-9-15-3-5-16(6-4-15)27(30,31)32/h3-8,11-13H,9-10,14H2,1-2H3,(H,33,36)
InChIKeyJWKHAPMKXYJFPK-UHFFFAOYSA-N
MW612.46 g/mol
LogP6.71
Rot. Bonds9

About N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide

N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide (PubChem CID 164883467) has the molecular formula C27H22Cl2F3N3O4S and a molecular weight of 612.46 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide
PubChem CID164883467
Molecular FormulaC27H22Cl2F3N3O4S
Molecular Weight612.46 g/mol
Exact Mass611.07
IUPAC NameN-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide
SMILESCOc1cc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n(CCc3ccc(C(F)(F)F)cc3)c(=O)c2cc1OC
InChIInChI=1S/C27H22Cl2F3N3O4S/c1-38-22-12-18-21(13-23(22)39-2)34-26(40-14-24(36)33-17-7-8-19(28)20(29)11-17)35(25(18)37)10-9-15-3-5-16(6-4-15)27(30,31)32/h3-8,11-13H,9-10,14H2,1-2H3,(H,33,36)
InChIKeyJWKHAPMKXYJFPK-UHFFFAOYSA-N
XLogP6.71
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.46
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 164883462
N-benzyl-2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3482548
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 16504959
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1155446
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42015620
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 4282447
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 46370173
N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860855
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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide (CID 164883467) is N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide is COc1cc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n(CCc3ccc(C(F)(F)F)cc3)c(=O)c2cc1OC.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide?
The InChIKey is JWKHAPMKXYJFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O4S/c1-38-22-12-18-21(13-23(22)39-2)34-26(40-14-24(36)33-17-7-8-19(28)20(29)11-17)35(25(18)37)10-9-15-3-5-16(6-4-15)27(30,31)32/h3-8,11-13H,9-10,14H2,1-2H3,(H,33,36).
What are the key properties of N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide?
N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide has a molecular weight of 612.46 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 164883467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).