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

C21H24N2O4S2 — CID 2853809

IUPACethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C21H24N2O4S2/c1-4-27-20(25)17-15-10-5-12(2)11-16(15)29-19(17)23-21(28)22-18(24)13-6-8-14(26-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H2,22,23,24,28)
InChIKeyCHIJJZHURLMPAH-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.18
Rot. Bonds5

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

ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2853809) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2853809
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Nameethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C21H24N2O4S2/c1-4-27-20(25)17-15-10-5-12(2)11-16(15)29-19(17)23-21(28)22-18(24)13-6-8-14(26-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H2,22,23,24,28)
InChIKeyCHIJJZHURLMPAH-UHFFFAOYSA-N
XLogP4.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (6S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1102074
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
ethyl 6-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4692033
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1362225
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[[2-(4-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792213
ethyl (6R)-2-[[4-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2240184
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl (6S)-2-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996011
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
6-methyl-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22779534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2853809) is ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)cc2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CHIJJZHURLMPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-4-27-20(25)17-15-10-5-12(2)11-16(15)29-19(17)23-21(28)22-18(24)13-6-8-14(26-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H2,22,23,24,28).
What are the key properties of ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2853809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).