2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide

C32H27Cl2N3O4S — CID 3446929

IUPAC2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
SMILESCOc1cc(C2C(C#N)=C(SCC(=O)Nc3cc(Cl)cc(Cl)c3)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
InChIInChI=1S/C32H27Cl2N3O4S/c1-40-28-12-20(10-11-27(28)41-17-19-6-3-2-4-7-19)30-24(16-35)32(37-25-8-5-9-26(38)31(25)30)42-18-29(39)36-23-14-21(33)13-22(34)15-23/h2-4,6-7,10-15,30,37H,5,8-9,17-18H2,1H3,(H,36,39)
InChIKeyWZTNJDLAKGTIDT-UHFFFAOYSA-N
MW620.56 g/mol
LogP7.38
Rot. Bonds9

About 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide

2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 3446929) has the molecular formula C32H27Cl2N3O4S and a molecular weight of 620.56 g/mol. Its IUPAC name is 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID3446929
Molecular FormulaC32H27Cl2N3O4S
Molecular Weight620.56 g/mol
Exact Mass619.11
IUPAC Name2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
SMILESCOc1cc(C2C(C#N)=C(SCC(=O)Nc3cc(Cl)cc(Cl)c3)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
InChIInChI=1S/C32H27Cl2N3O4S/c1-40-28-12-20(10-11-27(28)41-17-19-6-3-2-4-7-19)30-24(16-35)32(37-25-8-5-9-26(38)31(25)30)42-18-29(39)36-23-14-21(33)13-22(34)15-23/h2-4,6-7,10-15,30,37H,5,8-9,17-18H2,1H3,(H,36,39)
InChIKeyWZTNJDLAKGTIDT-UHFFFAOYSA-N
XLogP7.38
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide (CID 3446929) is 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide is COc1cc(C2C(C#N)=C(SCC(=O)Nc3cc(Cl)cc(Cl)c3)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is WZTNJDLAKGTIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2N3O4S/c1-40-28-12-20(10-11-27(28)41-17-19-6-3-2-4-7-19)30-24(16-35)32(37-25-8-5-9-26(38)31(25)30)42-18-29(39)36-23-14-21(33)13-22(34)15-23/h2-4,6-7,10-15,30,37H,5,8-9,17-18H2,1H3,(H,36,39).
What are the key properties of 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 620.56 g/mol, XLogP of 7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 3446929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).