ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H26N2O4S2 — CID 162662835

IUPACethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC)c(OC)c2)sc2c1C(C)CCC2
InChIInChI=1S/C21H26N2O4S2/c1-5-27-20(24)18-17-12(2)7-6-8-16(17)29-19(18)23-21(28)22-13-9-10-14(25-3)15(11-13)26-4/h9-12H,5-8H2,1-4H3,(H2,22,23,28)
InChIKeyCGBSCEYRGGKKMU-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.19
Rot. Bonds6

About ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 162662835) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID162662835
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Nameethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC)c(OC)c2)sc2c1C(C)CCC2
InChIInChI=1S/C21H26N2O4S2/c1-5-27-20(24)18-17-12(2)7-6-8-16(17)29-19(18)23-21(28)22-13-9-10-14(25-3)15(11-13)26-4/h9-12H,5-8H2,1-4H3,(H2,22,23,28)
InChIKeyCGBSCEYRGGKKMU-UHFFFAOYSA-N
XLogP5.19
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 162671201
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 162664334
ethyl 2-[(4-chlorophenyl)carbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19196376
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 735176
ethyl 4-methyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215302
2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 139391447
4-[(3-ethoxycarbonyl-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 3836150
ethyl 2-(4-aminobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034032
ethyl 4-methyl-2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3372361
ethyl 2-(4-chlorobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215166
ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3620190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 162662835) is ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(OC)c(OC)c2)sc2c1C(C)CCC2.
What is the InChIKey of ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CGBSCEYRGGKKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-5-27-20(24)18-17-12(2)7-6-8-16(17)29-19(18)23-21(28)22-13-9-10-14(25-3)15(11-13)26-4/h9-12H,5-8H2,1-4H3,(H2,22,23,28).
What are the key properties of ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 162662835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).