methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate

C17H15FN2O3S — CID 93055522

IUPACmethyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1[C@@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3S/c1-10(15(21)19-13-5-3-12(18)4-6-13)20-14(17(22)23-2)9-11-7-8-24-16(11)20/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyDYTOYCFEHLSYAW-JTQLQIEISA-N
MW346.38 g/mol
LogP3.83
Rot. Bonds4

About methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate

methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 93055522) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID93055522
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Namemethyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1[C@@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3S/c1-10(15(21)19-13-5-3-12(18)4-6-13)20-14(17(22)23-2)9-11-7-8-24-16(11)20/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyDYTOYCFEHLSYAW-JTQLQIEISA-N
XLogP3.83
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[2-(2,5-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53004760
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 67508161
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
methyl 6-benzylthieno[2,3-b]pyrrole-5-carboxylate
CID 6625222
(2S)-N-(4-fluorophenyl)-2-(7-methoxynaphthalen-2-yl)oxypropanamide
CID 7652621
(2R)-N-(4-fluorophenyl)-2-(7-methoxynaphthalen-2-yl)oxypropanamide
CID 7652623
(2R)-N-(3-fluorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52537554
2-chloro-N-(4-fluorophenyl)propanamide
CID 532266
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 18078500
ethyl 6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 6487721
N-(4-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 43089583
methyl 4-[2-(4-fluorophenoxy)propanoylamino]benzoate
CID 2934711

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate (CID 93055522) is methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate is COC(=O)c1cc2ccsc2n1[C@@H](C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is DYTOYCFEHLSYAW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-10(15(21)19-13-5-3-12(18)4-6-13)20-14(17(22)23-2)9-11-7-8-24-16(11)20/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1.
What are the key properties of methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 93055522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).