methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate

C18H18N2O3S — CID 93055530

IUPACmethyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCC[C@@H](C(=O)Nc1ccccc1)n1c(C(=O)OC)cc2ccsc21
InChIInChI=1S/C18H18N2O3S/c1-3-14(16(21)19-13-7-5-4-6-8-13)20-15(18(22)23-2)11-12-9-10-24-17(12)20/h4-11,14H,3H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyISBWQROLXXMVQK-AWEZNQCLSA-N
MW342.42 g/mol
LogP4.08
Rot. Bonds5

About methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate

methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 93055530) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID93055530
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCC[C@@H](C(=O)Nc1ccccc1)n1c(C(=O)OC)cc2ccsc21
InChIInChI=1S/C18H18N2O3S/c1-3-14(16(21)19-13-7-5-4-6-8-13)20-15(18(22)23-2)11-12-9-10-24-17(12)20/h4-11,14H,3H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyISBWQROLXXMVQK-AWEZNQCLSA-N
XLogP4.08
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate
CID 93055522
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 6-benzylthieno[2,3-b]pyrrole-5-carboxylate
CID 6625222
(2S)-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-phenylbutanamide
CID 42270881
methyl 6-[2-[benzyl(ethyl)amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 20883428
methyl 6-[2-(2-methoxycarbonylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024496
methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024504
2-(4-methyl-2-oxoquinolin-1-yl)-N-phenylbutanamide
CID 46301025
N-(4-methoxyphenyl)-2-(4-methyl-2-oxoquinolin-1-yl)butanamide
CID 46301055
N,6-bis(1-phenylethyl)thieno[2,3-b]pyrrole-5-carboxamide
CID 42797250
methyl 4-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 20885723

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate (CID 93055530) is methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate is CC[C@@H](C(=O)Nc1ccccc1)n1c(C(=O)OC)cc2ccsc21.
What is the InChIKey of methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is ISBWQROLXXMVQK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-14(16(21)19-13-7-5-4-6-8-13)20-15(18(22)23-2)11-12-9-10-24-17(12)20/h4-11,14H,3H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S)-1-anilino-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 93055530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).