(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol

C13H21N3O3S — CID 103941921

IUPAC(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCCN1CCN(c2sc([C@H](C)O)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C13H21N3O3S/c1-4-14-5-6-15(8-9(14)2)13-11(16(18)19)7-12(20-13)10(3)17/h7,9-10,17H,4-6,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyYBIZMEYZJPMUCM-AXDSSHIGSA-N
MW299.40 g/mol
LogP2.24
Rot. Bonds4

About (1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103941921) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID103941921
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCCN1CCN(c2sc([C@H](C)O)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C13H21N3O3S/c1-4-14-5-6-15(8-9(14)2)13-11(16(18)19)7-12(20-13)10(3)17/h7,9-10,17H,4-6,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyYBIZMEYZJPMUCM-AXDSSHIGSA-N
XLogP2.24
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.24
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-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103942091
1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 115964438
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
(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
(1R)-1-[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 102884517

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol (CID 103941921) is (1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol is CCN1CCN(c2sc([C@H](C)O)cc2[N+](=O)[O-])CC1C.
What is the InChIKey of (1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is YBIZMEYZJPMUCM-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-14-5-6-15(8-9(14)2)13-11(16(18)19)7-12(20-13)10(3)17/h7,9-10,17H,4-6,8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of (1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 299.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103941921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).