N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C14H12BrNOS2 — CID 55801902

IUPACN-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cc(Br)cs1)C1Cc2ccccc2S1
InChIInChI=1S/C14H12BrNOS2/c15-10-6-11(18-8-10)7-16-14(17)13-5-9-3-1-2-4-12(9)19-13/h1-4,6,8,13H,5,7H2,(H,16,17)
InChIKeyNOKMNHHTLSRBET-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.84
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 55801902) has the molecular formula C14H12BrNOS2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID55801902
Molecular FormulaC14H12BrNOS2
Molecular Weight354.29 g/mol
Exact Mass352.95
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cc(Br)cs1)C1Cc2ccccc2S1
InChIInChI=1S/C14H12BrNOS2/c15-10-6-11(18-8-10)7-16-14(17)13-5-9-3-1-2-4-12(9)19-13/h1-4,6,8,13H,5,7H2,(H,16,17)
InChIKeyNOKMNHHTLSRBET-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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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 113221726
N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 112725710
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 86868026
N-(furan-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18134735
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 99953268
N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114313238
N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 60735809

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 55801902) is N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCc1cc(Br)cs1)C1Cc2ccccc2S1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is NOKMNHHTLSRBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS2/c15-10-6-11(18-8-10)7-16-14(17)13-5-9-3-1-2-4-12(9)19-13/h1-4,6,8,13H,5,7H2,(H,16,17).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[(4-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-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55801902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).