(1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol

C14H23N3O3S — CID 103942017

IUPAC(1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
SMILESCCN1CCCC1CN(C)c1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3S/c1-4-16-7-5-6-11(16)9-15(3)14-12(17(19)20)8-13(21-14)10(2)18/h8,10-11,18H,4-7,9H2,1-3H3/t10-,11?/m1/s1
InChIKeyKIYNTHBMRCSXDX-NFJWQWPMSA-N
MW313.42 g/mol
LogP2.63
Rot. Bonds6

About (1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942017) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
PubChem CID103942017
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
SMILESCCN1CCCC1CN(C)c1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3S/c1-4-16-7-5-6-11(16)9-15(3)14-12(17(19)20)8-13(21-14)10(2)18/h8,10-11,18H,4-7,9H2,1-3H3/t10-,11?/m1/s1
InChIKeyKIYNTHBMRCSXDX-NFJWQWPMSA-N
XLogP2.63
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol
CID 103941994
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CID 107399708
(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399669
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CID 112623295
(1R)-1-[5-(2-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941489
(1S)-1-[5-[methyl(prop-2-enyl)amino]-4-nitrothiophen-2-yl]ethanol
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1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
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(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942057
(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 104690595
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol (CID 103942017) is (1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol is CCN1CCCC1CN(C)c1sc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is KIYNTHBMRCSXDX-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-16-7-5-6-11(16)9-15(3)14-12(17(19)20)8-13(21-14)10(2)18/h8,10-11,18H,4-7,9H2,1-3H3/t10-,11?/m1/s1.
What are the key properties of (1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 313.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).