2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide

C23H20N4O2S — CID 3954221

IUPAC2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1
InChIInChI=1S/C23H20N4O2S/c1-15-6-5-7-16(12-15)25-20(28)14-30-21-13-18(17-8-3-4-9-19(17)26-21)22(29)23-24-10-11-27(23)2/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyYGCVFNLGCDQOKK-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide

2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 3954221) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID3954221
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1
InChIInChI=1S/C23H20N4O2S/c1-15-6-5-7-16(12-15)25-20(28)14-30-21-13-18(17-8-3-4-9-19(17)26-21)22(29)23-24-10-11-27(23)2/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyYGCVFNLGCDQOKK-UHFFFAOYSA-N
XLogP4.24
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide (CID 3954221) is 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1.
What is the InChIKey of 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is YGCVFNLGCDQOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-15-6-5-7-16(12-15)25-20(28)14-30-21-13-18(17-8-3-4-9-19(17)26-21)22(29)23-24-10-11-27(23)2/h3-13H,14H2,1-2H3,(H,25,28).
What are the key properties of 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 416.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 3954221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).