(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol

C12H18N2O3S — CID 103942014

IUPAC(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC1CN(c2sc([C@@H](C)O)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C12H18N2O3S/c1-7-5-13(6-8(7)2)12-10(14(16)17)4-11(18-12)9(3)15/h4,7-9,15H,5-6H2,1-3H3/t7?,8?,9-/m1/s1
InChIKeyMEJNLBHTNYLZGJ-AMDVSUOASA-N
MW270.35 g/mol
LogP2.80
Rot. Bonds3

About (1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942014) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID103942014
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCC1CN(c2sc([C@@H](C)O)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C12H18N2O3S/c1-7-5-13(6-8(7)2)12-10(14(16)17)4-11(18-12)9(3)15/h4,7-9,15H,5-6H2,1-3H3/t7?,8?,9-/m1/s1
InChIKeyMEJNLBHTNYLZGJ-AMDVSUOASA-N
XLogP2.80
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
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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Related Compounds

(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
(1S)-1-[4-nitro-5-(2,3,5-trimethylpiperidin-1-yl)thiophen-2-yl]ethanol
CID 104939730
(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941921
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941989
(1R)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941619
(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941620
(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941466
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol (CID 103942014) is (1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol is CC1CN(c2sc([C@@H](C)O)cc2[N+](=O)[O-])CC1C.
What is the InChIKey of (1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is MEJNLBHTNYLZGJ-AMDVSUOASA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7-5-13(6-8(7)2)12-10(14(16)17)4-11(18-12)9(3)15/h4,7-9,15H,5-6H2,1-3H3/t7?,8?,9-/m1/s1.
What are the key properties of (1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 270.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).