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

C16H20N4O3S2 — CID 1041526

IUPACethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncn2C)sc2c1CCCC2
InChIInChI=1S/C16H20N4O3S2/c1-3-23-15(22)13-10-6-4-5-7-11(10)25-14(13)18-12(21)8-24-16-19-17-9-20(16)2/h9H,3-8H2,1-2H3,(H,18,21)
InChIKeyMTZYLHAHFRPOEW-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.66
Rot. Bonds6

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

ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1041526) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1041526
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Nameethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncn2C)sc2c1CCCC2
InChIInChI=1S/C16H20N4O3S2/c1-3-23-15(22)13-10-6-4-5-7-11(10)25-14(13)18-12(21)8-24-16-19-17-9-20(16)2/h9H,3-8H2,1-2H3,(H,18,21)
InChIKeyMTZYLHAHFRPOEW-UHFFFAOYSA-N
XLogP2.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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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]acetyl]amino]-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]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1041526) is ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-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]acetyl]amino]-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]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nncn2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MTZYLHAHFRPOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-3-23-15(22)13-10-6-4-5-7-11(10)25-14(13)18-12(21)8-24-16-19-17-9-20(16)2/h9H,3-8H2,1-2H3,(H,18,21).
What are the key properties of ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 380.50 g/mol, XLogP of 2.66, 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]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1041526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).