(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol

C14H22N2O3S — CID 104690595

IUPAC(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCCC1CCCCCN1c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3S/c1-3-11-7-5-4-6-8-15(11)14-12(16(18)19)9-13(20-14)10(2)17/h9-11,17H,3-8H2,1-2H3/t10-,11?/m0/s1
InChIKeyBFGNHPFWDQQANS-VUWPPUDQSA-N
MW298.41 g/mol
LogP3.87
Rot. Bonds4

About (1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 104690595) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is (1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID104690595
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCCC1CCCCCN1c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3S/c1-3-11-7-5-4-6-8-15(11)14-12(16(18)19)9-13(20-14)10(2)17/h9-11,17H,3-8H2,1-2H3/t10-,11?/m0/s1
InChIKeyBFGNHPFWDQQANS-VUWPPUDQSA-N
XLogP3.87
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.87
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-[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
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258
1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 104690165
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 103941695
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
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
1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 115964438
(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 102884517
1-[2-(2-ethylazepan-1-yl)-1,3-thiazol-5-yl]ethanol
CID 104692502
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol (CID 104690595) is (1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol is CCC1CCCCCN1c1sc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is BFGNHPFWDQQANS-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-11-7-5-4-6-8-15(11)14-12(16(18)19)9-13(20-14)10(2)17/h9-11,17H,3-8H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of (1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 298.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 104690595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).