(1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol

C13H15N3O3S — CID 103942157

IUPAC(1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(-n2cnc3c2CCCC3)s1
InChIInChI=1S/C13H15N3O3S/c1-8(17)12-6-11(16(18)19)13(20-12)15-7-14-9-4-2-3-5-10(9)15/h6-8,17H,2-5H2,1H3/t8-/m1/s1
InChIKeyVVPBRNVRRJOWPJ-MRVPVSSYSA-N
MW293.35 g/mol
LogP2.77
Rot. Bonds3

About (1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol

(1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol (PubChem CID 103942157) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol
PubChem CID103942157
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(-n2cnc3c2CCCC3)s1
InChIInChI=1S/C13H15N3O3S/c1-8(17)12-6-11(16(18)19)13(20-12)15-7-14-9-4-2-3-5-10(9)15/h6-8,17H,2-5H2,1H3/t8-/m1/s1
InChIKeyVVPBRNVRRJOWPJ-MRVPVSSYSA-N
XLogP2.77
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.77
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

1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623443
(1R)-1-(5-imidazol-1-yl-4-nitrothiophen-2-yl)ethanol
CID 103942108
(1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol
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(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
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(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
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(1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol
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(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941466
(1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol
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1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941989
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol (CID 103942157) is (1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol is C[C@@H](O)c1cc([N+](=O)[O-])c(-n2cnc3c2CCCC3)s1.
What is the InChIKey of (1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol?
The InChIKey is VVPBRNVRRJOWPJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8(17)12-6-11(16(18)19)13(20-12)15-7-14-9-4-2-3-5-10(9)15/h6-8,17H,2-5H2,1H3/t8-/m1/s1.
What are the key properties of (1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol?
(1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol has a molecular weight of 293.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol is sourced from PubChem (CID 103942157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).