N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide

C38H39F2N3O2S — CID 10146084

IUPACN-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21
InChIInChI=1S/C38H39F2N3O2S/c1-4-41(5-2)21-22-42(24-28-15-19-30(20-16-28)29-17-13-27(3)14-18-29)36(45)25-43-34-12-7-6-10-32(34)35(44)23-37(43)46-26-31-9-8-11-33(39)38(31)40/h6-20,23H,4-5,21-22,24-26H2,1-3H3
InChIKeyCYHQINLOZZLKQN-UHFFFAOYSA-N
MW639.81 g/mol
LogP7.92
Rot. Bonds13

About N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide

N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide (PubChem CID 10146084) has the molecular formula C38H39F2N3O2S and a molecular weight of 639.81 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide
PubChem CID10146084
Molecular FormulaC38H39F2N3O2S
Molecular Weight639.81 g/mol
Exact Mass639.27
IUPAC NameN-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21
InChIInChI=1S/C38H39F2N3O2S/c1-4-41(5-2)21-22-42(24-28-15-19-30(20-16-28)29-17-13-27(3)14-18-29)36(45)25-43-34-12-7-6-10-32(34)35(44)23-37(43)46-26-31-9-8-11-33(39)38(31)40/h6-20,23H,4-5,21-22,24-26H2,1-3H3
InChIKeyCYHQINLOZZLKQN-UHFFFAOYSA-N
XLogP7.92
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide (CID 10146084) is N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(C)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide?
The InChIKey is CYHQINLOZZLKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F2N3O2S/c1-4-41(5-2)21-22-42(24-28-15-19-30(20-16-28)29-17-13-27(3)14-18-29)36(45)25-43-34-12-7-6-10-32(34)35(44)23-37(43)46-26-31-9-8-11-33(39)38(31)40/h6-20,23H,4-5,21-22,24-26H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide has a molecular weight of 639.81 g/mol, XLogP of 7.92, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide is sourced from PubChem (CID 10146084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).