5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide

C17H18BrNO3S — CID 46481868

IUPAC5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(OCC2CCCO2)cc1)c1ccc(Br)s1
InChIInChI=1S/C17H18BrNO3S/c18-16-8-7-15(23-16)17(20)19-10-12-3-5-13(6-4-12)22-11-14-2-1-9-21-14/h3-8,14H,1-2,9-11H2,(H,19,20)
InChIKeyJESVJDRCVPNMQV-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.00
Rot. Bonds6

About 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide

5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 46481868) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID46481868
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(OCC2CCCO2)cc1)c1ccc(Br)s1
InChIInChI=1S/C17H18BrNO3S/c18-16-8-7-15(23-16)17(20)19-10-12-3-5-13(6-4-12)22-11-14-2-1-9-21-14/h3-8,14H,1-2,9-11H2,(H,19,20)
InChIKeyJESVJDRCVPNMQV-UHFFFAOYSA-N
XLogP4.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 46481831
5-bromo-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 55708262
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2626007
N-(2-amino-2-oxoethyl)-4-[[[4-(oxolan-2-ylmethoxy)benzoyl]amino]methyl]benzamide
CID 46494621
5-methyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 94025887
4-(oxolan-2-ylmethoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 46560251
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide
CID 46469688
4-[[(2R)-oxolan-2-yl]methoxy]-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 41412055
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-phenoxyacetamide
CID 42961546
2-(2-chlorophenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 42961556
N-[(3-bromo-5-fluorophenyl)methyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55907648
2-oxo-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-1H-pyridine-3-carboxamide
CID 51949056

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 46481868) is 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccc(OCC2CCCO2)cc1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is JESVJDRCVPNMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c18-16-8-7-15(23-16)17(20)19-10-12-3-5-13(6-4-12)22-11-14-2-1-9-21-14/h3-8,14H,1-2,9-11H2,(H,19,20).
What are the key properties of 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 396.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 46481868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).