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

C14H12BrNOS2 — CID 113221726

IUPACN-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(Br)s1)C1Cc2ccccc2S1
InChIInChI=1S/C14H12BrNOS2/c15-13-6-5-10(18-13)8-16-14(17)12-7-9-3-1-2-4-11(9)19-12/h1-6,12H,7-8H2,(H,16,17)
InChIKeyZYZODPOKCIOBNB-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.84
Rot. Bonds3

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

N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 113221726) has the molecular formula C14H12BrNOS2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID113221726
Molecular FormulaC14H12BrNOS2
Molecular Weight354.29 g/mol
Exact Mass352.95
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(Br)s1)C1Cc2ccccc2S1
InChIInChI=1S/C14H12BrNOS2/c15-13-6-5-10(18-13)8-16-14(17)12-7-9-3-1-2-4-11(9)19-12/h1-6,12H,7-8H2,(H,16,17)
InChIKeyZYZODPOKCIOBNB-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 113221726) is N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(Br)s1)C1Cc2ccccc2S1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZYZODPOKCIOBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS2/c15-13-6-5-10(18-13)8-16-14(17)12-7-9-3-1-2-4-11(9)19-12/h1-6,12H,7-8H2,(H,16,17).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 354.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 113221726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).