N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide

C26H19ClF3N3O5S — CID 4282447

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cn2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C26H19ClF3N3O5S/c1-36-16-5-2-14(3-6-16)11-33-24(35)17-9-21-22(38-13-37-21)10-19(17)32-25(33)39-12-23(34)31-20-8-15(26(28,29)30)4-7-18(20)27/h2-10H,11-13H2,1H3,(H,31,34)
InChIKeyZSTWSJGHWSLYHK-UHFFFAOYSA-N
MW577.97 g/mol
LogP5.59
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide (PubChem CID 4282447) has the molecular formula C26H19ClF3N3O5S and a molecular weight of 577.97 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
PubChem CID4282447
Molecular FormulaC26H19ClF3N3O5S
Molecular Weight577.97 g/mol
Exact Mass577.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cn2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C26H19ClF3N3O5S/c1-36-16-5-2-14(3-6-16)11-33-24(35)17-9-21-22(38-13-37-21)10-19(17)32-25(33)39-12-23(34)31-20-8-15(26(28,29)30)4-7-18(20)27/h2-10H,11-13H2,1H3,(H,31,34)
InChIKeyZSTWSJGHWSLYHK-UHFFFAOYSA-N
XLogP5.59
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.97
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 4088092
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3177953
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370027
N-(3,4-dichlorophenyl)-2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanylacetamide
CID 164883467
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633374
N-(2,5-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46370210
4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 46370095
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140065
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 3244143
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-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 46922462
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 51366873

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide is COc1ccc(Cn2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc3cc4c(cc3c2=O)OCO4)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The InChIKey is ZSTWSJGHWSLYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O5S/c1-36-16-5-2-14(3-6-16)11-33-24(35)17-9-21-22(38-13-37-21)10-19(17)32-25(33)39-12-23(34)31-20-8-15(26(28,29)30)4-7-18(20)27/h2-10H,11-13H2,1H3,(H,31,34).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide has a molecular weight of 577.97 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 4282447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).