2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C29H29N3O3S — CID 983963

IUPAC2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)NCCc3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C29H29N3O3S/c1-29(2)15-23-27(24(33)16-29)26(20-9-11-21(35-3)12-10-20)22(17-30)28(32-23)36-18-25(34)31-14-13-19-7-5-4-6-8-19/h4-12H,13-16,18H2,1-3H3,(H,31,34)
InChIKeyHSAUKGGCQIRTKS-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.23
Rot. Bonds8

About 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 983963) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID983963
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC Name2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)NCCc3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C29H29N3O3S/c1-29(2)15-23-27(24(33)16-29)26(20-9-11-21(35-3)12-10-20)22(17-30)28(32-23)36-18-25(34)31-14-13-19-7-5-4-6-8-19/h4-12H,13-16,18H2,1-3H3,(H,31,34)
InChIKeyHSAUKGGCQIRTKS-UHFFFAOYSA-N
XLogP5.23
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 983963) is 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is COc1ccc(-c2c(C#N)c(SCC(=O)NCCc3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is HSAUKGGCQIRTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-29(2)15-23-27(24(33)16-29)26(20-9-11-21(35-3)12-10-20)22(17-30)28(32-23)36-18-25(34)31-14-13-19-7-5-4-6-8-19/h4-12H,13-16,18H2,1-3H3,(H,31,34).
What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 499.64 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 983963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).