[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C19H20FN3O5S — CID 16518934

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NC(=O)c1cccn1C
InChIInChI=1S/C19H20FN3O5S/c1-12(29-11-17(25)21-14-7-5-13(20)6-8-14)19(27)28-10-16(24)22-18(26)15-4-3-9-23(15)2/h3-9,12H,10-11H2,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyVBJAECCXTHBIFB-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.72
Rot. Bonds8

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 16518934) has the molecular formula C19H20FN3O5S and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID16518934
Molecular FormulaC19H20FN3O5S
Molecular Weight421.45 g/mol
Exact Mass421.11
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NC(=O)c1cccn1C
InChIInChI=1S/C19H20FN3O5S/c1-12(29-11-17(25)21-14-7-5-13(20)6-8-14)19(27)28-10-16(24)22-18(26)15-4-3-9-23(15)2/h3-9,12H,10-11H2,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyVBJAECCXTHBIFB-UHFFFAOYSA-N
XLogP1.72
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-N-(4-morpholin-4-ylphenyl)pyrrole-2-carboxamide
CID 2441086
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 4528562
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-1-methylpyrrole-2-carboxamide
CID 25618948
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2491781
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 2481791
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7824740
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8892734
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-methylpropanoate
CID 16276950
N-(4-fluorophenyl)-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 17411880
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 3552259
Ethyl 2-[5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 4578561
ethyl 2-[(5E)-5-{[1-(4-fluorophenyl)-1H-pyrrol-2-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6155057

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 16518934) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NC(=O)c1cccn1C.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is VBJAECCXTHBIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5S/c1-12(29-11-17(25)21-14-7-5-13(20)6-8-14)19(27)28-10-16(24)22-18(26)15-4-3-9-23(15)2/h3-9,12H,10-11H2,1-2H3,(H,21,25)(H,22,24,26).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 421.45 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 16518934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).