propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H24N4O5S — CID 19551601

IUPACpropyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(CC)n2cc([N+](=O)[O-])cn2)sc2c1CCCC2
InChIInChI=1S/C19H24N4O5S/c1-3-9-28-19(25)16-13-7-5-6-8-15(13)29-18(16)21-17(24)14(4-2)22-11-12(10-20-22)23(26)27/h10-11,14H,3-9H2,1-2H3,(H,21,24)
InChIKeyNMTYHWUIDYKITI-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.89
Rot. Bonds8

About propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19551601) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19551601
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Namepropyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(CC)n2cc([N+](=O)[O-])cn2)sc2c1CCCC2
InChIInChI=1S/C19H24N4O5S/c1-3-9-28-19(25)16-13-7-5-6-8-15(13)29-18(16)21-17(24)14(4-2)22-11-12(10-20-22)23(26)27/h10-11,14H,3-9H2,1-2H3,(H,21,24)
InChIKeyNMTYHWUIDYKITI-UHFFFAOYSA-N
XLogP3.89
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.89
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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Related Compounds

propyl 2-[(3,5-dinitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3302037
propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4608397
butan-2-yl 2-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562479
propan-2-yl 2-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562434
propyl 2-[(2,2-dichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4205068
propyl 2-[2-(3-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19536915
propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5056455
propyl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19533366
propyl 2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19533652
propyl 2-[(2-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19475306
propyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4167613
1-[1-oxo-1-[(3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]propan-2-yl]pyrazole-3-carboxylic acid
CID 19504514

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19551601) is propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C(CC)n2cc([N+](=O)[O-])cn2)sc2c1CCCC2.
What is the InChIKey of propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NMTYHWUIDYKITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-3-9-28-19(25)16-13-7-5-6-8-15(13)29-18(16)21-17(24)14(4-2)22-11-12(10-20-22)23(26)27/h10-11,14H,3-9H2,1-2H3,(H,21,24).
What are the key properties of propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2-(4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19551601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).