N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide

C27H26N2O2S — CID 5216223

IUPACN-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(Sc2ccc(C(C)C)cc2)nc2ccccc12
InChIInChI=1S/C27H26N2O2S/c1-18(2)19-12-14-21(15-13-19)32-26-16-23(22-9-5-6-10-24(22)29-26)27(30)28-17-20-8-4-7-11-25(20)31-3/h4-16,18H,17H2,1-3H3,(H,28,30)
InChIKeyOSQGYWUXQBXCOM-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.45
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide

N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide (PubChem CID 5216223) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
PubChem CID5216223
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(Sc2ccc(C(C)C)cc2)nc2ccccc12
InChIInChI=1S/C27H26N2O2S/c1-18(2)19-12-14-21(15-13-19)32-26-16-23(22-9-5-6-10-24(22)29-26)27(30)28-17-20-8-4-7-11-25(20)31-3/h4-16,18H,17H2,1-3H3,(H,28,30)
InChIKeyOSQGYWUXQBXCOM-UHFFFAOYSA-N
XLogP6.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 994293
N-cyclopropyl-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216224
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
N-[(2-chlorophenyl)methyl]-2-(2-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4244425
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
N-[(2-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 1261953
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 3579691
2-(4-ethylphenyl)sulfanyl-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 5123542
N-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)methoxy]quinoline-4-carboxamide
CID 22578050
2-(2,4-difluorophenyl)sulfanyl-N-[(4-ethylphenyl)methyl]quinoline-4-carboxamide
CID 5218638
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4077347
N-[2-(2-methoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 1257051

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide (CID 5216223) is N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide is COc1ccccc1CNC(=O)c1cc(Sc2ccc(C(C)C)cc2)nc2ccccc12.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is OSQGYWUXQBXCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-18(2)19-12-14-21(15-13-19)32-26-16-23(22-9-5-6-10-24(22)29-26)27(30)28-17-20-8-4-7-11-25(20)31-3/h4-16,18H,17H2,1-3H3,(H,28,30).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide?
N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 5216223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).