2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide

C24H21ClN2O3S — CID 15989016

IUPAC2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide
SMILESCCOc1cc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)ccc1OC
InChIInChI=1S/C24H21ClN2O3S/c1-3-30-21-12-15(8-9-20(21)29-2)14-26-24(28)17-13-19(22-10-11-23(25)31-22)27-18-7-5-4-6-16(17)18/h4-13H,3,14H2,1-2H3,(H,26,28)
InChIKeyLGTOQRWNGOHBKH-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.95
Rot. Bonds7

About 2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide

2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide (PubChem CID 15989016) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide
PubChem CID15989016
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide
SMILESCCOc1cc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)ccc1OC
InChIInChI=1S/C24H21ClN2O3S/c1-3-30-21-12-15(8-9-20(21)29-2)14-26-24(28)17-13-19(22-10-11-23(25)31-22)27-18-7-5-4-6-16(17)18/h4-13H,3,14H2,1-2H3,(H,26,28)
InChIKeyLGTOQRWNGOHBKH-UHFFFAOYSA-N
XLogP5.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide (CID 15989016) is 2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide is CCOc1cc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)ccc1OC.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide?
The InChIKey is LGTOQRWNGOHBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-3-30-21-12-15(8-9-20(21)29-2)14-26-24(28)17-13-19(22-10-11-23(25)31-22)27-18-7-5-4-6-16(17)18/h4-13H,3,14H2,1-2H3,(H,26,28).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide?
2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 15989016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).