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

C14H12BrNO3S — CID 47250318

IUPACN-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1cc(Br)cs1)C1COc2ccccc2O1
InChIInChI=1S/C14H12BrNO3S/c15-9-5-10(20-8-9)6-16-14(17)13-7-18-11-3-1-2-4-12(11)19-13/h1-5,8,13H,6-7H2,(H,16,17)
InChIKeyBYWGMNNXVVOKBJ-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.97
Rot. Bonds3

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

N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 47250318) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID47250318
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1cc(Br)cs1)C1COc2ccccc2O1
InChIInChI=1S/C14H12BrNO3S/c15-9-5-10(20-8-9)6-16-14(17)13-7-18-11-3-1-2-4-12(11)19-13/h1-5,8,13H,6-7H2,(H,16,17)
InChIKeyBYWGMNNXVVOKBJ-UHFFFAOYSA-N
XLogP2.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 78986031
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6061296
2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 126777085
N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108749292
N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
CID 47009023
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 146086644
N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125148607
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 47250318) is N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1cc(Br)cs1)C1COc2ccccc2O1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BYWGMNNXVVOKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-9-5-10(20-8-9)6-16-14(17)13-7-18-11-3-1-2-4-12(11)19-13/h1-5,8,13H,6-7H2,(H,16,17).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 354.23 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 47250318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).