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

C12H17N3O4S — CID 103941695

IUPAC1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-7(16)10-6-9(15(18)19)12(20-10)14-5-3-4-8(14)11(17)13-2/h6-8,16H,3-5H2,1-2H3,(H,13,17)/t7-,8?/m0/s1
InChIKeyKSHLSITZHZCLFL-JAMMHHFISA-N
MW299.35 g/mol
LogP1.42
Rot. Bonds4

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

1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 103941695) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID103941695
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S/c1-7(16)10-6-9(15(18)19)12(20-10)14-5-3-4-8(14)11(17)13-2/h6-8,16H,3-5H2,1-2H3,(H,13,17)/t7-,8?/m0/s1
InChIKeyKSHLSITZHZCLFL-JAMMHHFISA-N
XLogP1.42
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.42
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

1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258
(1R)-1-[5-(2-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941489
(1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol
CID 103941578
(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 104690595
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941989
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 102884517
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319048
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
1-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,4-diazepan-1-yl]ethanone
CID 103941768

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide (CID 103941695) is 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1c1sc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is KSHLSITZHZCLFL-JAMMHHFISA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7(16)10-6-9(15(18)19)12(20-10)14-5-3-4-8(14)11(17)13-2/h6-8,16H,3-5H2,1-2H3,(H,13,17)/t7-,8?/m0/s1.
What are the key properties of 1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide?
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 299.35 g/mol, XLogP of 1.42, 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-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 103941695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).