1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide

C20H21N3O2S — CID 2479167

IUPAC1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide
SMILESCc1cc(C)c2nc(SCC(=O)NC(=O)c3cccn3C)cc(C)c2c1
InChIInChI=1S/C20H21N3O2S/c1-12-8-14(3)19-15(9-12)13(2)10-18(22-19)26-11-17(24)21-20(25)16-6-5-7-23(16)4/h5-10H,11H2,1-4H3,(H,21,24,25)
InChIKeyCKRCCTBARMLSMK-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.55
Rot. Bonds4

About 1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide

1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide (PubChem CID 2479167) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide
PubChem CID2479167
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide
SMILESCc1cc(C)c2nc(SCC(=O)NC(=O)c3cccn3C)cc(C)c2c1
InChIInChI=1S/C20H21N3O2S/c1-12-8-14(3)19-15(9-12)13(2)10-18(22-19)26-11-17(24)21-20(25)16-6-5-7-23(16)4/h5-10H,11H2,1-4H3,(H,21,24,25)
InChIKeyCKRCCTBARMLSMK-UHFFFAOYSA-N
XLogP3.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,3R)-3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70690041
N-[[(2S,3S)-3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70694255
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxamide
CID 162649227
US20230312550, Example 125
CID 164532707
US20230312550, Example 195
CID 164532891
US20230312550, Example 124
CID 164533036
US20230312550, Example 169
CID 164533191
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 2504960
Thiophene-2-carboxylic acid (cyclohexylcarbamoyl-quinolin-6-yl-methyl)-thiophen-2-ylmethyl-amide
CID 3219096
N-(2,6-dimethylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)quinolin-2-yl]sulfanylacetamide
CID 4987931
N-(4-acetylphenyl)-2-((1-(2-oxo-2-(piperidin-1-yl)ethyl)-1H-indol-3-yl)thio)acetamide
CID 16019719
5-ethyl-4-methyl-N-quinolin-3-ylthiophene-2-carboxamide
CID 25337367

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide (CID 2479167) is 1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide is Cc1cc(C)c2nc(SCC(=O)NC(=O)c3cccn3C)cc(C)c2c1.
What is the InChIKey of 1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide?
The InChIKey is CKRCCTBARMLSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12-8-14(3)19-15(9-12)13(2)10-18(22-19)26-11-17(24)21-20(25)16-6-5-7-23(16)4/h5-10H,11H2,1-4H3,(H,21,24,25).
What are the key properties of 1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide?
1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 2479167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).