N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide

C11H15N3O4S — CID 120947759

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCC2CNCC2O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-6-8(14(17)18)2-10(19-6)11(16)13-4-7-3-12-5-9(7)15/h2,7,9,12,15H,3-5H2,1H3,(H,13,16)
InChIKeyNGKUKJHLIIHVQK-UHFFFAOYSA-N
MW285.33 g/mol
LogP0.27
Rot. Bonds4

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 120947759) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID120947759
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCC2CNCC2O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-6-8(14(17)18)2-10(19-6)11(16)13-4-7-3-12-5-9(7)15/h2,7,9,12,15H,3-5H2,1H3,(H,13,16)
InChIKeyNGKUKJHLIIHVQK-UHFFFAOYSA-N
XLogP0.27
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 120944224
5-methyl-4-nitro-N-(2-piperidin-3-ylethyl)thiophene-2-carboxamide
CID 119557591
5-methyl-4-nitro-N-pyrrolidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119452265
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
4-bromo-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-nitrobenzamide;hydrochloride
CID 120948188
N-(2-cyclopentyl-2-hydroxyethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111425705
5-methyl-N-[3-(methylamino)propyl]-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119432221
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46443466
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-nitrofuran-2-carboxamide
CID 120943472
5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
CID 120947856

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 120947759) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NCC2CNCC2O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is NGKUKJHLIIHVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-6-8(14(17)18)2-10(19-6)11(16)13-4-7-3-12-5-9(7)15/h2,7,9,12,15H,3-5H2,1H3,(H,13,16).
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 285.33 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 120947759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).