2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C13H13BrN2O2S — CID 7463724

IUPAC2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(NC(=O)c2c(Br)sc3c2CCCC3)no1
InChIInChI=1S/C13H13BrN2O2S/c1-7-6-10(16-18-7)15-13(17)11-8-4-2-3-5-9(8)19-12(11)14/h6H,2-5H2,1H3,(H,15,16,17)
InChIKeyIDNPEGKLNDUMKX-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.94
Rot. Bonds2

About 2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7463724) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7463724
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(NC(=O)c2c(Br)sc3c2CCCC3)no1
InChIInChI=1S/C13H13BrN2O2S/c1-7-6-10(16-18-7)15-13(17)11-8-4-2-3-5-9(8)19-12(11)14/h6H,2-5H2,1H3,(H,15,16,17)
InChIKeyIDNPEGKLNDUMKX-UHFFFAOYSA-N
XLogP3.94
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3241508
N-[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17174182
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629421
methyl N-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 16953774
2,4,6-trimethyl-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-5-carboxamide
CID 110865581
2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 82374906
2-bromo-N-(5-methyl-1,2-oxazol-3-yl)furan-3-carboxamide
CID 106852360
N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 569560
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide
CID 55505440
5-chloro-N-(5-methyl-1,2-oxazol-3-yl)furan-2-carboxamide
CID 29494934
N-(5-methyl-1,2-oxazol-3-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 43401158
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 40666227

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7463724) is 2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(NC(=O)c2c(Br)sc3c2CCCC3)no1.
What is the InChIKey of 2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IDNPEGKLNDUMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-7-6-10(16-18-7)15-13(17)11-8-4-2-3-5-9(8)19-12(11)14/h6H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 341.23 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-methyl-1,2-oxazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7463724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).