methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

C21H24N2O3S — CID 20885723

IUPACmethyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCC(C(=O)Nc1cc(C)ccc1C)n1c(C(=O)OC)cc2sc(C)cc21
InChIInChI=1S/C21H24N2O3S/c1-6-16(20(24)22-15-9-12(2)7-8-13(15)3)23-17-10-14(4)27-19(17)11-18(23)21(25)26-5/h7-11,16H,6H2,1-5H3,(H,22,24)
InChIKeyFMAUIVIVLCADER-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.00
Rot. Bonds5

About methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 20885723) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID20885723
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namemethyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCC(C(=O)Nc1cc(C)ccc1C)n1c(C(=O)OC)cc2sc(C)cc21
InChIInChI=1S/C21H24N2O3S/c1-6-16(20(24)22-15-9-12(2)7-8-13(15)3)23-17-10-14(4)27-19(17)11-18(23)21(25)26-5/h7-11,16H,6H2,1-5H3,(H,22,24)
InChIKeyFMAUIVIVLCADER-UHFFFAOYSA-N
XLogP5.00
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

methyl 4-[1-(2-ethylanilino)-1-oxobutan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate
CID 20883410
methyl 4-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate
CID 20883260
methyl 3-[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7710423
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid
CID 6621849
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(2,5-dimethylphenyl)butanamide
CID 53056516
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082545
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
CID 46306185
2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 82180582
(2R)-N-(2,5-dimethylphenyl)-2-(4-ethylphenoxy)butanamide
CID 99133056
(2R)-N-(2,5-dimethylphenyl)-2-phenoxybutanamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 20885723) is methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is CCC(C(=O)Nc1cc(C)ccc1C)n1c(C(=O)OC)cc2sc(C)cc21.
What is the InChIKey of methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is FMAUIVIVLCADER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-6-16(20(24)22-15-9-12(2)7-8-13(15)3)23-17-10-14(4)27-19(17)11-18(23)21(25)26-5/h7-11,16H,6H2,1-5H3,(H,22,24).
What are the key properties of methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 20885723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).