ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C19H24N4O5S — CID 1126335

IUPACethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)sc2c1CCCCC2
InChIInChI=1S/C19H24N4O5S/c1-4-28-19(25)16-13-8-6-5-7-9-14(13)29-18(16)20-15(24)10-22-12(3)17(23(26)27)11(2)21-22/h4-10H2,1-3H3,(H,20,24)
InChIKeyRVSLEZLFMSLKDB-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 1126335) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID1126335
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Nameethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)sc2c1CCCCC2
InChIInChI=1S/C19H24N4O5S/c1-4-28-19(25)16-13-8-6-5-7-9-14(13)29-18(16)20-15(24)10-22-12(3)17(23(26)27)11(2)21-22/h4-10H2,1-3H3,(H,20,24)
InChIKeyRVSLEZLFMSLKDB-UHFFFAOYSA-N
XLogP3.55
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.55
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-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 1126335) is ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is RVSLEZLFMSLKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-4-28-19(25)16-13-8-6-5-7-9-14(13)29-18(16)20-15(24)10-22-12(3)17(23(26)27)11(2)21-22/h4-10H2,1-3H3,(H,20,24).
What are the key properties of ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1126335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).