N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C21H23N3O3S — CID 87045786

IUPACN-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCNC(=O)c1ccc(OC)c(NC(=O)c2cc(C)n(Cc3cccs3)c2C)c1
InChIInChI=1S/C21H23N3O3S/c1-13-10-17(14(2)24(13)12-16-6-5-9-28-16)21(26)23-18-11-15(20(25)22-3)7-8-19(18)27-4/h5-11H,12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyZNVGAVJUHWSEOE-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.84
Rot. Bonds6

About N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 87045786) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID87045786
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCNC(=O)c1ccc(OC)c(NC(=O)c2cc(C)n(Cc3cccs3)c2C)c1
InChIInChI=1S/C21H23N3O3S/c1-13-10-17(14(2)24(13)12-16-6-5-9-28-16)21(26)23-18-11-15(20(25)22-3)7-8-19(18)27-4/h5-11H,12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyZNVGAVJUHWSEOE-UHFFFAOYSA-N
XLogP3.84
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 17446637
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
N-[2-(ethoxymethyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 86822596
N'-benzoyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide
CID 78806087
methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate
CID 55471991
N-(1-adamantyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 55381187
N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 111428991
2,5-dimethyl-N-[(4-methylcyclohexyl)methyl]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 142228295
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7716962
N-(5-ethyl-3-methylimidazol-4-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 71873193
N-(furan-2-ylmethyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 78805100
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 87045786) is N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is CNC(=O)c1ccc(OC)c(NC(=O)c2cc(C)n(Cc3cccs3)c2C)c1.
What is the InChIKey of N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is ZNVGAVJUHWSEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-10-17(14(2)24(13)12-16-6-5-9-28-16)21(26)23-18-11-15(20(25)22-3)7-8-19(18)27-4/h5-11H,12H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 87045786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).