(1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol

C17H20N2O4S — CID 129471112

IUPAC(1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol
SMILESO=[N+]([O-])c1ccccc1CN1CCOC[C@@H]1C[C@@H](O)c1cccs1
InChIInChI=1S/C17H20N2O4S/c20-16(17-6-3-9-24-17)10-14-12-23-8-7-18(14)11-13-4-1-2-5-15(13)19(21)22/h1-6,9,14,16,20H,7-8,10-12H2/t14-,16+/m0/s1
InChIKeySGJTXOGJJZYWCH-GOEBONIOSA-N
MW348.42 g/mol
LogP2.98
Rot. Bonds6

About (1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol

(1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol (PubChem CID 129471112) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name(1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol
PubChem CID129471112
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol
SMILESO=[N+]([O-])c1ccccc1CN1CCOC[C@@H]1C[C@@H](O)c1cccs1
InChIInChI=1S/C17H20N2O4S/c20-16(17-6-3-9-24-17)10-14-12-23-8-7-18(14)11-13-4-1-2-5-15(13)19(21)22/h1-6,9,14,16,20H,7-8,10-12H2/t14-,16+/m0/s1
InChIKeySGJTXOGJJZYWCH-GOEBONIOSA-N
XLogP2.98
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.98
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

2-[4-[(2,4-difluorophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol
CID 111976087
2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol
CID 111976076
2-[4-[(3-methoxyphenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol
CID 111977230
2-[4-(2-ethylsulfanylethyl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 111976091
(1S)-2-[(3S)-4-(2-pyridin-4-ylethyl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 124734755
2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 133347831
(2S)-1-[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]-2-phenylpropan-1-one
CID 122140829
1-thiophen-2-yl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]morpholin-3-yl]ethanol
CID 133419303
2-[4-(1,3-benzothiazol-2-yl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 133347732
2-(1-benzylpyrrolidin-2-yl)-1-thiophen-2-ylethanol
CID 111858444
(2S)-1-[(3R)-4-[(3-chlorothiophen-2-yl)methyl]morpholin-3-yl]propan-2-ol
CID 100751408
N-(4-hydroxycyclohexyl)-3-(2-hydroxy-2-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 71855344

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol?
The IUPAC name of (1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol (CID 129471112) is (1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol.
What is the SMILES notation for (1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol?
The canonical SMILES for (1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol is O=[N+]([O-])c1ccccc1CN1CCOC[C@@H]1C[C@@H](O)c1cccs1.
What is the InChIKey of (1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol?
The InChIKey is SGJTXOGJJZYWCH-GOEBONIOSA-N. The full InChI is InChI=1S/C17H20N2O4S/c20-16(17-6-3-9-24-17)10-14-12-23-8-7-18(14)11-13-4-1-2-5-15(13)19(21)22/h1-6,9,14,16,20H,7-8,10-12H2/t14-,16+/m0/s1.
What are the key properties of (1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol?
(1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol has a molecular weight of 348.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol is sourced from PubChem (CID 129471112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).