5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride

C13H20ClN3O3S — CID 3077117

IUPAC5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
SMILESCc1sc(C(=O)NCCCN2CCCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O3S.ClH/c1-10-11(16(18)19)9-12(20-10)13(17)14-5-4-8-15-6-2-3-7-15;/h9H,2-8H2,1H3,(H,14,17);1H
InChIKeyFWKGHTBUKCBSPL-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.60
Rot. Bonds6

About 5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride

5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride (PubChem CID 3077117) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
PubChem CID3077117
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
SMILESCc1sc(C(=O)NCCCN2CCCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O3S.ClH/c1-10-11(16(18)19)9-12(20-10)13(17)14-5-4-8-15-6-2-3-7-15;/h9H,2-8H2,1H3,(H,14,17);1H
InChIKeyFWKGHTBUKCBSPL-UHFFFAOYSA-N
XLogP2.60
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride (CID 3077117) is 5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride is Cc1sc(C(=O)NCCCN2CCCC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is FWKGHTBUKCBSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S.ClH/c1-10-11(16(18)19)9-12(20-10)13(17)14-5-4-8-15-6-2-3-7-15;/h9H,2-8H2,1H3,(H,14,17);1H.
What are the key properties of 5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride?
5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 333.84 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 3077117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).