ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H22N4O3S2 — CID 4579697

IUPACethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nncn2C)sc2c1CCCC2
InChIInChI=1S/C17H22N4O3S2/c1-4-24-16(23)13-11-7-5-6-8-12(11)26-15(13)19-14(22)10(2)25-17-20-18-9-21(17)3/h9-10H,4-8H2,1-3H3,(H,19,22)
InChIKeyHUXUVCYATVVGII-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4579697) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4579697
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Nameethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nncn2C)sc2c1CCCC2
InChIInChI=1S/C17H22N4O3S2/c1-4-24-16(23)13-11-7-5-6-8-12(11)26-15(13)19-14(22)10(2)25-17-20-18-9-21(17)3/h9-10H,4-8H2,1-3H3,(H,19,22)
InChIKeyHUXUVCYATVVGII-UHFFFAOYSA-N
XLogP3.05
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4579697) is ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nncn2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HUXUVCYATVVGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-4-24-16(23)13-11-7-5-6-8-12(11)26-15(13)19-14(22)10(2)25-17-20-18-9-21(17)3/h9-10H,4-8H2,1-3H3,(H,19,22).
What are the key properties of ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4579697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).