N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide

C12H16N2O4S — CID 99787920

IUPACN-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H]1CCO)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H16N2O4S/c15-7-6-8-2-1-3-9(8)13-12(16)10-4-5-11(19-10)14(17)18/h4-5,8-9,15H,1-3,6-7H2,(H,13,16)/t8-,9+/m1/s1
InChIKeyUVOOHKTUCANRIB-BDAKNGLRSA-N
MW284.34 g/mol
LogP1.94
Rot. Bonds5

About N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide

N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide (PubChem CID 99787920) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide
PubChem CID99787920
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H]1CCO)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H16N2O4S/c15-7-6-8-2-1-3-9(8)13-12(16)10-4-5-11(19-10)14(17)18/h4-5,8-9,15H,1-3,6-7H2,(H,13,16)/t8-,9+/m1/s1
InChIKeyUVOOHKTUCANRIB-BDAKNGLRSA-N
XLogP1.94
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide (CID 99787920) is N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide is O=C(N[C@H]1CCC[C@@H]1CCO)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is UVOOHKTUCANRIB-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H16N2O4S/c15-7-6-8-2-1-3-9(8)13-12(16)10-4-5-11(19-10)14(17)18/h4-5,8-9,15H,1-3,6-7H2,(H,13,16)/t8-,9+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide?
N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 284.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 99787920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).