N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C15H14BrNO2S — CID 61401384

IUPACN-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESO=S1(=O)CC(NCc2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C15H14BrNO2S/c16-12-5-3-4-11(8-12)9-17-14-10-20(18,19)15-7-2-1-6-13(14)15/h1-8,14,17H,9-10H2
InChIKeyTUJYKHCYDKWDPP-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.07
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 61401384) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID61401384
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC NameN-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESO=S1(=O)CC(NCc2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C15H14BrNO2S/c16-12-5-3-4-11(8-12)9-17-14-10-20(18,19)15-7-2-1-6-13(14)15/h1-8,14,17H,9-10H2
InChIKeyTUJYKHCYDKWDPP-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 61401384) is N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is O=S1(=O)CC(NCc2cccc(Br)c2)c2ccccc21.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is TUJYKHCYDKWDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-12-5-3-4-11(8-12)9-17-14-10-20(18,19)15-7-2-1-6-13(14)15/h1-8,14,17H,9-10H2.
What are the key properties of N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 352.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 61401384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).