N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide

C13H12ClNO3S — CID 114344048

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)c1cccc(O)c1O
InChIInChI=1S/C13H12ClNO3S/c1-15(7-8-5-6-11(14)19-8)13(18)9-3-2-4-10(16)12(9)17/h2-6,16-17H,7H2,1H3
InChIKeyWLPCHSWYEDVBMW-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.08
Rot. Bonds3

About N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide

N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide (PubChem CID 114344048) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide
PubChem CID114344048
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)c1cccc(O)c1O
InChIInChI=1S/C13H12ClNO3S/c1-15(7-8-5-6-11(14)19-8)13(18)9-3-2-4-10(16)12(9)17/h2-6,16-17H,7H2,1H3
InChIKeyWLPCHSWYEDVBMW-UHFFFAOYSA-N
XLogP3.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
CID 103601272
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxybenzamide
CID 114344423
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-4-hydroxy-N-methylbenzamide
CID 104928275
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
N-[(5-chlorothiophen-2-yl)methyl]-N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 86768754
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 54906056
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-indole-3-carboxamide
CID 17480468
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-ynamide
CID 130639217
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62491611

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide (CID 114344048) is N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide is CN(Cc1ccc(Cl)s1)C(=O)c1cccc(O)c1O.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide?
The InChIKey is WLPCHSWYEDVBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-15(7-8-5-6-11(14)19-8)13(18)9-3-2-4-10(16)12(9)17/h2-6,16-17H,7H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide?
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide has a molecular weight of 297.76 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 114344048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).