3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide

C14H17NO4S — CID 167924524

IUPAC3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide
SMILESCOc1cc(C(=O)NCC2CCSC2)cc(C=O)c1O
InChIInChI=1S/C14H17NO4S/c1-19-12-5-10(4-11(7-16)13(12)17)14(18)15-6-9-2-3-20-8-9/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyDXHAORDGTMFZDV-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.70
Rot. Bonds5

About 3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide

3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide (PubChem CID 167924524) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide
PubChem CID167924524
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide
SMILESCOc1cc(C(=O)NCC2CCSC2)cc(C=O)c1O
InChIInChI=1S/C14H17NO4S/c1-19-12-5-10(4-11(7-16)13(12)17)14(18)15-6-9-2-3-20-8-9/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyDXHAORDGTMFZDV-UHFFFAOYSA-N
XLogP1.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-methoxy-N-(thiolan-3-ylmethyl)benzamide
CID 107294730
5-methoxy-N-[[(3S)-thiolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 100737677
5-hydroxy-N-(thiolan-3-ylmethyl)pyridine-3-carboxamide
CID 107296482
4-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296392
2-amino-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107298151
2-oxo-N-(thiolan-3-ylmethyl)-1H-pyridine-4-carboxamide
CID 107342929
2-ethoxy-N-[[(3R)-thiolan-3-yl]methyl]benzamide
CID 125139619
2-chloro-6-(propylamino)-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107298139
2-amino-6-propan-2-yl-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107298213
N-[[(1S,3R)-3-[[(3,4-dimethoxybenzoyl)amino]methyl]cyclohexyl]methyl]-3,4-dimethoxybenzamide
CID 1104771
(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 107298029
N-[(2,6-dimethoxyphenyl)methyl]-1-[(3S)-thiolan-3-yl]methanamine
CID 125142903

Frequently Asked Questions

What is the IUPAC name of 3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide?
The IUPAC name of 3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide (CID 167924524) is 3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide.
What is the SMILES notation for 3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide?
The canonical SMILES for 3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide is COc1cc(C(=O)NCC2CCSC2)cc(C=O)c1O.
What is the InChIKey of 3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide?
The InChIKey is DXHAORDGTMFZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-12-5-10(4-11(7-16)13(12)17)14(18)15-6-9-2-3-20-8-9/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,15,18).
What are the key properties of 3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide?
3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide has a molecular weight of 295.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-hydroxy-5-methoxy-N-(thiolan-3-ylmethyl)benzamide is sourced from PubChem (CID 167924524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).