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

C16H19N5O5S — CID 2872175

IUPACethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2
InChIInChI=1S/C16H19N5O5S/c1-3-26-15(23)13-10-5-4-9(2)6-11(10)27-14(13)18-12(22)7-20-8-17-16(19-20)21(24)25/h8-9H,3-7H2,1-2H3,(H,18,22)
InChIKeyFQBZLPDNTSBTND-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.19
Rot. Bonds6

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

ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2872175) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2872175
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Nameethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2
InChIInChI=1S/C16H19N5O5S/c1-3-26-15(23)13-10-5-4-9(2)6-11(10)27-14(13)18-12(22)7-20-8-17-16(19-20)21(24)25/h8-9H,3-7H2,1-2H3,(H,18,22)
InChIKeyFQBZLPDNTSBTND-UHFFFAOYSA-N
XLogP2.19
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1742937
Ethyl 4,5-dimethyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 1925031
6-Methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2872283
methyl 6-methyl-2-{[(3-nitro-1H-1,2,4-triazol-1-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3574126
Ethyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1570351
2-[2-(3-Nitro-[1,2,4]triazol-1-yl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid isopropyl ester
CID 1749548
6-methyl-2-{[4-(3-nitro-1H-1,2,4-triazol-1-yl)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4072071
methyl 6-methyl-2-{[(4H-1,2,4-triazol-4-ylamino)carbonothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2955805
Diethyl 3-methyl-5-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1600811
Ethyl 2-({[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4601114
ethyl 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1611834
Ethyl 2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4579697

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2872175) is ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FQBZLPDNTSBTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5S/c1-3-26-15(23)13-10-5-4-9(2)6-11(10)27-14(13)18-12(22)7-20-8-17-16(19-20)21(24)25/h8-9H,3-7H2,1-2H3,(H,18,22).
What are the key properties of ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2872175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).