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

C20H24N2O3S2 — CID 162672979

IUPACethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cccc(OC)c2)sc2c1C(C)CCC2
InChIInChI=1S/C20H24N2O3S2/c1-4-25-19(23)17-16-12(2)7-5-10-15(16)27-18(17)22-20(26)21-13-8-6-9-14(11-13)24-3/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H2,21,22,26)
InChIKeyCAJLJVVOBCOMEU-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.18
Rot. Bonds5

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

ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 162672979) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID162672979
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Nameethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cccc(OC)c2)sc2c1C(C)CCC2
InChIInChI=1S/C20H24N2O3S2/c1-4-25-19(23)17-16-12(2)7-5-10-15(16)27-18(17)22-20(26)21-13-8-6-9-14(11-13)24-3/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H2,21,22,26)
InChIKeyCAJLJVVOBCOMEU-UHFFFAOYSA-N
XLogP5.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 162672979) is ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2cccc(OC)c2)sc2c1C(C)CCC2.
What is the InChIKey of ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CAJLJVVOBCOMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-4-25-19(23)17-16-12(2)7-5-10-15(16)27-18(17)22-20(26)21-13-8-6-9-14(11-13)24-3/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H2,21,22,26).
What are the key properties of ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 404.56 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxyphenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 162672979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).