methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H20N2O2S2 — CID 2205586

IUPACmethyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2c3ccccc3C[C@@H]2C)sc2c1CCC2
InChIInChI=1S/C19H20N2O2S2/c1-11-10-12-6-3-4-8-14(12)21(11)19(24)20-17-16(18(22)23-2)13-7-5-9-15(13)25-17/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,20,24)/t11-/m0/s1
InChIKeyMOSFSPUTDZXQJD-NSHDSACASA-N
MW372.52 g/mol
LogP4.17
Rot. Bonds2

About methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2205586) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2205586
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Namemethyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2c3ccccc3C[C@@H]2C)sc2c1CCC2
InChIInChI=1S/C19H20N2O2S2/c1-11-10-12-6-3-4-8-14(12)21(11)19(24)20-17-16(18(22)23-2)13-7-5-9-15(13)25-17/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,20,24)/t11-/m0/s1
InChIKeyMOSFSPUTDZXQJD-NSHDSACASA-N
XLogP4.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 27525847
methyl 2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514180
methyl 2-[[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17374135
methyl 5-methyl-2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]thiophene-3-carboxylate
CID 4509726
methyl 2-[(4-phenylpiperazine-1-carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19654367
methyl 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19655112
methyl 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19655115
ethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22200036
methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514177
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
ethyl 2-(2,3-dihydroindole-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686672
methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2205586) is methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2c3ccccc3C[C@@H]2C)sc2c1CCC2.
What is the InChIKey of methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MOSFSPUTDZXQJD-NSHDSACASA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-11-10-12-6-3-4-8-14(12)21(11)19(24)20-17-16(18(22)23-2)13-7-5-9-15(13)25-17/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,20,24)/t11-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 372.52 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2205586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).