methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate

C23H22N2O2S2 — CID 27525847

IUPACmethyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2c3ccccc3C[C@H]2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H22N2O2S2/c1-14-13-17-11-7-8-12-18(17)25(14)23(28)24-21-20(22(26)27-3)19(15(2)29-21)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3,(H,24,28)/t14-/m1/s1
InChIKeyFVPXMYUWBNVRED-CQSZACIVSA-N
MW422.58 g/mol
LogP5.66
Rot. Bonds3

About methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate

methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 27525847) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID27525847
Molecular FormulaC23H22N2O2S2
Molecular Weight422.58 g/mol
Exact Mass422.11
IUPAC Namemethyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2c3ccccc3C[C@H]2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H22N2O2S2/c1-14-13-17-11-7-8-12-18(17)25(14)23(28)24-21-20(22(26)27-3)19(15(2)29-21)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3,(H,24,28)/t14-/m1/s1
InChIKeyFVPXMYUWBNVRED-CQSZACIVSA-N
XLogP5.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 27760677
methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2205586
methyl 5-methyl-2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]thiophene-3-carboxylate
CID 4509726
methyl 2-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655244
ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
CID 3280591
methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 19655355
methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate
CID 4511830
methyl 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878
methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 1179205
methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655415
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 5-methyl-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 841353

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate (CID 27525847) is methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2c3ccccc3C[C@H]2C)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is FVPXMYUWBNVRED-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c1-14-13-17-11-7-8-12-18(17)25(14)23(28)24-21-20(22(26)27-3)19(15(2)29-21)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3,(H,24,28)/t14-/m1/s1.
What are the key properties of methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 422.58 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 27525847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).