3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide

C14H13BrN2O2S — CID 104701971

IUPAC3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide
SMILESNc1ccsc1C(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H13BrN2O2S/c15-10-5-8-1-3-19-12(8)9(6-10)7-17-14(18)13-11(16)2-4-20-13/h2,4-6H,1,3,7,16H2,(H,17,18)
InChIKeyXTXKFDPGNPZQOV-UHFFFAOYSA-N
MW353.24 g/mol
LogP2.96
Rot. Bonds3

About 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide

3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide (PubChem CID 104701971) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide
PubChem CID104701971
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide
SMILESNc1ccsc1C(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H13BrN2O2S/c15-10-5-8-1-3-19-12(8)9(6-10)7-17-14(18)13-11(16)2-4-20-13/h2,4-6H,1,3,7,16H2,(H,17,18)
InChIKeyXTXKFDPGNPZQOV-UHFFFAOYSA-N
XLogP2.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-3-carboxamide
CID 104702853
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxybenzamide
CID 104702882
6-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyridine-3-carboxamide
CID 104703479
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 104702888
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-fluorobenzamide
CID 104702761
2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 104702554
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-chloropyridine-2-carboxamide
CID 104702838
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 104702727
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclopentane-1-carboxamide
CID 104702476
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrazine-2-carboxamide
CID 104773207
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-chloropyridine-4-carboxamide
CID 104702780
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylpyridine-3-carboxamide
CID 104702776

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide (CID 104701971) is 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide is Nc1ccsc1C(=O)NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide?
The InChIKey is XTXKFDPGNPZQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-10-5-8-1-3-19-12(8)9(6-10)7-17-14(18)13-11(16)2-4-20-13/h2,4-6H,1,3,7,16H2,(H,17,18).
What are the key properties of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide?
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide has a molecular weight of 353.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 104701971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).