N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide

C22H22N2O2S — CID 1440469

IUPACN-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide
SMILESCCc1cc2ccc(C)cc2nc1SCC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H22N2O2S/c1-4-16-12-18-6-5-14(2)11-20(18)24-22(16)27-13-21(26)17-7-9-19(10-8-17)23-15(3)25/h5-12H,4,13H2,1-3H3,(H,23,25)
InChIKeyJTDJWZGVDTZBJQ-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.04
Rot. Bonds6

About N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide

N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide (PubChem CID 1440469) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide
PubChem CID1440469
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC NameN-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide
SMILESCCc1cc2ccc(C)cc2nc1SCC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H22N2O2S/c1-4-16-12-18-6-5-14(2)11-20(18)24-22(16)27-13-21(26)17-7-9-19(10-8-17)23-15(3)25/h5-12H,4,13H2,1-3H3,(H,23,25)
InChIKeyJTDJWZGVDTZBJQ-UHFFFAOYSA-N
XLogP5.04
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide (CID 1440469) is N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide is CCc1cc2ccc(C)cc2nc1SCC(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide?
The InChIKey is JTDJWZGVDTZBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-4-16-12-18-6-5-14(2)11-20(18)24-22(16)27-13-21(26)17-7-9-19(10-8-17)23-15(3)25/h5-12H,4,13H2,1-3H3,(H,23,25).
What are the key properties of N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide?
N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide has a molecular weight of 378.50 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetyl]phenyl]acetamide is sourced from PubChem (CID 1440469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).