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

C21H24N2O3S2 — CID 4692033

IUPACethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2C)sc2c1CCC(C)C2
InChIInChI=1S/C21H24N2O3S2/c1-4-26-20(25)17-15-10-9-12(2)11-16(15)28-19(17)23-21(27)22-18(24)14-8-6-5-7-13(14)3/h5-8,12H,4,9-11H2,1-3H3,(H2,22,23,24,27)
InChIKeySGSJJMLTJNVHQF-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.48
Rot. Bonds4

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

ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4692033) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4692033
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Nameethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2C)sc2c1CCC(C)C2
InChIInChI=1S/C21H24N2O3S2/c1-4-26-20(25)17-15-10-9-12(2)11-16(15)28-19(17)23-21(27)22-18(24)14-8-6-5-7-13(14)3/h5-8,12H,4,9-11H2,1-3H3,(H2,22,23,24,27)
InChIKeySGSJJMLTJNVHQF-UHFFFAOYSA-N
XLogP4.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2853809
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1362225
2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 1205487
2-[(2-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4224915
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729490
ethyl (6S)-6-methyl-2-[[2-(2-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636609
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[2-(2-hydroxybenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3495960
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4692033) is ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2C)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SGSJJMLTJNVHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-4-26-20(25)17-15-10-9-12(2)11-16(15)28-19(17)23-21(27)22-18(24)14-8-6-5-7-13(14)3/h5-8,12H,4,9-11H2,1-3H3,(H2,22,23,24,27).
What are the key properties of ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 416.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4692033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).