methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H24N2O3S2 — CID 4514177

IUPACmethyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CC(C)OC(C)C2)sc2c1CCCC2
InChIInChI=1S/C17H24N2O3S2/c1-10-8-19(9-11(2)22-10)17(23)18-15-14(16(20)21-3)12-6-4-5-7-13(12)24-15/h10-11H,4-9H2,1-3H3,(H,18,23)
InChIKeyQXYFDINFIOXIOF-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.22
Rot. Bonds2

About methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4514177) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4514177
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Namemethyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CC(C)OC(C)C2)sc2c1CCCC2
InChIInChI=1S/C17H24N2O3S2/c1-10-8-19(9-11(2)22-10)17(23)18-15-14(16(20)21-3)12-6-4-5-7-13(12)24-15/h10-11H,4-9H2,1-3H3,(H,18,23)
InChIKeyQXYFDINFIOXIOF-UHFFFAOYSA-N
XLogP3.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18074111
methyl 2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8900264
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23850802
methyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2383896
methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5155336
methyl 2-[(4-phenylpiperazine-1-carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19654367
methyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6568969
methyl 2-(cyclododecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652530
1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122087759
methyl 2-[[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17374135
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4514177) is methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CC(C)OC(C)C2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QXYFDINFIOXIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-10-8-19(9-11(2)22-10)17(23)18-15-14(16(20)21-3)12-6-4-5-7-13(12)24-15/h10-11H,4-9H2,1-3H3,(H,18,23).
What are the key properties of methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4514177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).