ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H18N4O5S — CID 1068904

IUPACethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])cnn2C)sc2c1CCCC2
InChIInChI=1S/C16H18N4O5S/c1-3-25-16(22)12-9-6-4-5-7-11(9)26-15(12)18-14(21)13-10(20(23)24)8-17-19(13)2/h8H,3-7H2,1-2H3,(H,18,21)
InChIKeyTXJFEOSDFFKDSI-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.70
Rot. Bonds5

About ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1068904) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1068904
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Nameethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])cnn2C)sc2c1CCCC2
InChIInChI=1S/C16H18N4O5S/c1-3-25-16(22)12-9-6-4-5-7-11(9)26-15(12)18-14(21)13-10(20(23)24)8-17-19(13)2/h8H,3-7H2,1-2H3,(H,18,21)
InChIKeyTXJFEOSDFFKDSI-UHFFFAOYSA-N
XLogP2.70
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1068904) is ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])cnn2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is TXJFEOSDFFKDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-3-25-16(22)12-9-6-4-5-7-11(9)26-15(12)18-14(21)13-10(20(23)24)8-17-19(13)2/h8H,3-7H2,1-2H3,(H,18,21).
What are the key properties of ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1068904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).