ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate

C23H22N2O2S2 — CID 3280591

IUPACethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccccc2CC1C
InChIInChI=1S/C23H22N2O2S2/c1-3-27-22(26)18-14-20(16-9-5-4-6-10-16)29-21(18)24-23(28)25-15(2)13-17-11-7-8-12-19(17)25/h4-12,14-15H,3,13H2,1-2H3,(H,24,28)
InChIKeyIVSLYVGOMOBTLV-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.74
Rot. Bonds4

About ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate (PubChem CID 3280591) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
PubChem CID3280591
Molecular FormulaC23H22N2O2S2
Molecular Weight422.58 g/mol
Exact Mass422.11
IUPAC Nameethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccccc2CC1C
InChIInChI=1S/C23H22N2O2S2/c1-3-27-22(26)18-14-20(16-9-5-4-6-10-16)29-21(18)24-23(28)25-15(2)13-17-11-7-8-12-19(17)25/h4-12,14-15H,3,13H2,1-2H3,(H,24,28)
InChIKeyIVSLYVGOMOBTLV-UHFFFAOYSA-N
XLogP5.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methyl-2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]thiophene-3-carboxylate
CID 4509726
methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 27525847
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
CID 3279090
ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2816851
ethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 19654623
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228644
ethyl 2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228643
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate (CID 3280591) is ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccccc2CC1C.
What is the InChIKey of ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is IVSLYVGOMOBTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c1-3-27-22(26)18-14-20(16-9-5-4-6-10-16)29-21(18)24-23(28)25-15(2)13-17-11-7-8-12-19(17)25/h4-12,14-15H,3,13H2,1-2H3,(H,24,28).
What are the key properties of ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 422.58 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3280591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).