(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol

C16H13NO5S — CID 159910826

IUPAC(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol
SMILESCO.O=C(c1ccccc1[N+](=O)[O-])c1sc2ccccc2c1O
InChIInChI=1S/C15H9NO4S.CH4O/c17-13(9-5-1-3-7-11(9)16(19)20)15-14(18)10-6-2-4-8-12(10)21-15;1-2/h1-8,18H;2H,1H3
InChIKeyNXEAFNBZYAYRMO-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.35
Rot. Bonds3

About (3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol

(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol (PubChem CID 159910826) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is (3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol.

Molecular Properties

Compound Name(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol
PubChem CID159910826
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol
SMILESCO.O=C(c1ccccc1[N+](=O)[O-])c1sc2ccccc2c1O
InChIInChI=1S/C15H9NO4S.CH4O/c17-13(9-5-1-3-7-11(9)16(19)20)15-14(18)10-6-2-4-8-12(10)21-15;1-2/h1-8,18H;2H,1H3
InChIKeyNXEAFNBZYAYRMO-UHFFFAOYSA-N
XLogP3.35
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-yl-(2-nitrophenyl)methanone
CID 22366378
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
(6-hydroxy-1,3-benzothiazol-2-yl)-(2-nitrophenyl)methanone
CID 54495460
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
benzene;2-nitrobenzoic acid
CID 19891435
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methanol;2-nitrophenol
CID 157303764
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
[2-(ethylamino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone
CID 174379386
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol?
The IUPAC name of (3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol (CID 159910826) is (3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol.
What is the SMILES notation for (3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol?
The canonical SMILES for (3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol is CO.O=C(c1ccccc1[N+](=O)[O-])c1sc2ccccc2c1O.
What is the InChIKey of (3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol?
The InChIKey is NXEAFNBZYAYRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4S.CH4O/c17-13(9-5-1-3-7-11(9)16(19)20)15-14(18)10-6-2-4-8-12(10)21-15;1-2/h1-8,18H;2H,1H3.
What are the key properties of (3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol?
(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol has a molecular weight of 331.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol is sourced from PubChem (CID 159910826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).