N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide

C14H12BrNO2S — CID 49164156

IUPACN-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESO=C(NCc1sccc1Br)c1ccc2c(c1)COC2
InChIInChI=1S/C14H12BrNO2S/c15-12-3-4-19-13(12)6-16-14(17)9-1-2-10-7-18-8-11(10)5-9/h1-5H,6-8H2,(H,16,17)
InChIKeySXVBEIXKTIWNJZ-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.47
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide

N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide (PubChem CID 49164156) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
PubChem CID49164156
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESO=C(NCc1sccc1Br)c1ccc2c(c1)COC2
InChIInChI=1S/C14H12BrNO2S/c15-12-3-4-19-13(12)6-16-14(17)9-1-2-10-7-18-8-11(10)5-9/h1-5H,6-8H2,(H,16,17)
InChIKeySXVBEIXKTIWNJZ-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide
CID 113434715
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 107231658
3-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-methylbenzamide
CID 113460610
N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63744532
N-[(3-bromothiophen-2-yl)methyl]-6-fluoropyridine-3-carboxamide
CID 78962520
N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide
CID 78986104
5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid
CID 113432380
N-prop-2-enyl-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49192019
N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 115598108
5-[(3-bromothiophen-2-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 78925537
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate
CID 49192128
N-(2-amino-2-ethylbutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 81484647

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide (CID 49164156) is N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide is O=C(NCc1sccc1Br)c1ccc2c(c1)COC2.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide?
The InChIKey is SXVBEIXKTIWNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-12-3-4-19-13(12)6-16-14(17)9-1-2-10-7-18-8-11(10)5-9/h1-5H,6-8H2,(H,16,17).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide?
N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide has a molecular weight of 338.23 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide is sourced from PubChem (CID 49164156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).