[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate

C23H18N2O4S2 — CID 42981562

IUPAC[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
SMILESCn1cccc1C(=O)COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccs1
InChIInChI=1S/C23H18N2O4S2/c1-25-11-5-9-17(25)18(26)13-29-23(28)20-16(15-7-3-2-4-8-15)14-31-22(20)24-21(27)19-10-6-12-30-19/h2-12,14H,13H2,1H3,(H,24,27)
InChIKeyUPSVPYCWSWJGAO-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.11
Rot. Bonds7

About [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate

[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 42981562) has the molecular formula C23H18N2O4S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
PubChem CID42981562
Molecular FormulaC23H18N2O4S2
Molecular Weight450.54 g/mol
Exact Mass450.07
IUPAC Name[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
SMILESCn1cccc1C(=O)COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccs1
InChIInChI=1S/C23H18N2O4S2/c1-25-11-5-9-17(25)18(26)13-29-23(28)20-16(15-7-3-2-4-8-15)14-31-22(20)24-21(27)19-10-6-12-30-19/h2-12,14H,13H2,1H3,(H,24,27)
InChIKeyUPSVPYCWSWJGAO-UHFFFAOYSA-N
XLogP5.11
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
methyl 4-(4-methylphenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1012402
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514442
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514438
ethyl 4-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 17253080
ethyl 4-(3,4-dimethylphenyl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
CID 19187843
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514473
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55484502

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate (CID 42981562) is [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate is Cn1cccc1C(=O)COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccs1.
What is the InChIKey of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is UPSVPYCWSWJGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S2/c1-25-11-5-9-17(25)18(26)13-29-23(28)20-16(15-7-3-2-4-8-15)14-31-22(20)24-21(27)19-10-6-12-30-19/h2-12,14H,13H2,1H3,(H,24,27).
What are the key properties of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 4-phenyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 42981562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).