1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide

C13H19N3O4S — CID 106319048

IUPAC1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2sc([C@H](C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H19N3O4S/c1-8(17)10-6-9(16(19)20)11(21-10)15-5-4-13(2,7-15)12(18)14-3/h6,8,17H,4-5,7H2,1-3H3,(H,14,18)/t8-,13?/m0/s1
InChIKeyYEYLWMYXVPODNJ-OADYLZGLSA-N
MW313.38 g/mol
LogP1.67
Rot. Bonds4

About 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide

1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106319048) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106319048
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2sc([C@H](C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H19N3O4S/c1-8(17)10-6-9(16(19)20)11(21-10)15-5-4-13(2,7-15)12(18)14-3/h6,8,17H,4-5,7H2,1-3H3,(H,14,18)/t8-,13?/m0/s1
InChIKeyYEYLWMYXVPODNJ-OADYLZGLSA-N
XLogP1.67
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
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

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1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
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(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
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1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide
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(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
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1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
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1-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,4-diazepan-1-yl]ethanone
CID 103941768
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
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(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
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(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide (CID 106319048) is 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(c2sc([C@H](C)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is YEYLWMYXVPODNJ-OADYLZGLSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8(17)10-6-9(16(19)20)11(21-10)15-5-4-13(2,7-15)12(18)14-3/h6,8,17H,4-5,7H2,1-3H3,(H,14,18)/t8-,13?/m0/s1.
What are the key properties of 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide?
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106319048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).