(1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol

C13H22N2O4S — CID 103941749

IUPAC(1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCC(C)N(CCOC)c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H22N2O4S/c1-5-9(2)14(6-7-19-4)13-11(15(17)18)8-12(20-13)10(3)16/h8-10,16H,5-7H2,1-4H3/t9?,10-/m0/s1
InChIKeyLBRIOMLEWFBDFV-AXDSSHIGSA-N
MW302.40 g/mol
LogP2.96
Rot. Bonds8

About (1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 103941749) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID103941749
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCC(C)N(CCOC)c1sc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H22N2O4S/c1-5-9(2)14(6-7-19-4)13-11(15(17)18)8-12(20-13)10(3)16/h8-10,16H,5-7H2,1-4H3/t9?,10-/m0/s1
InChIKeyLBRIOMLEWFBDFV-AXDSSHIGSA-N
XLogP2.96
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.96
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

(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942057
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623363
3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
CID 113355886
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868
(1R)-1-[5-[ethyl(prop-2-ynyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942074
1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
CID 103942021
(1S)-1-[5-(N-ethyl-4-methylanilino)-4-nitrothiophen-2-yl]ethanol
CID 103941830

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 103941749) is (1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol is CCC(C)N(CCOC)c1sc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is LBRIOMLEWFBDFV-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-5-9(2)14(6-7-19-4)13-11(15(17)18)8-12(20-13)10(3)16/h8-10,16H,5-7H2,1-4H3/t9?,10-/m0/s1.
What are the key properties of (1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 302.40 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[butan-2-yl(2-methoxyethyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103941749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).