3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide

C17H13ClN4OS — CID 7709877

IUPAC3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1sc2ccccc2c1Cl)c1nnc2ccccn12
InChIInChI=1S/C17H13ClN4OS/c1-10(16-21-20-13-8-4-5-9-22(13)16)19-17(23)15-14(18)11-6-2-3-7-12(11)24-15/h2-10H,1H3,(H,19,23)/t10-/m0/s1
InChIKeyAMRCNKISJVBATG-JTQLQIEISA-N
MW356.84 g/mol
LogP4.09
Rot. Bonds3

About 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 7709877) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID7709877
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1sc2ccccc2c1Cl)c1nnc2ccccn12
InChIInChI=1S/C17H13ClN4OS/c1-10(16-21-20-13-8-4-5-9-22(13)16)19-17(23)15-14(18)11-6-2-3-7-12(11)24-15/h2-10H,1H3,(H,19,23)/t10-/m0/s1
InChIKeyAMRCNKISJVBATG-JTQLQIEISA-N
XLogP4.09
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
N-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-3-yl)benzamide
CID 137227337
N-(2-amino-1-phenylethyl)-4-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803956
4-[5-(2-chloroanilino)pyrazolo[3,4-b]pyridin-1-yl]-N-methylthiophene-2-carboxamide
CID 156155417
N-{[6-chloro-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}thiophene-2-carboxamide
CID 7708291
3-chloro-N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 42625704
N-[2-(dimethylamino)ethyl]-3-(6-thiophen-3-ylimidazo[1,2-b]pyridazin-3-yl)benzamide
CID 145964492
N-[2-(diethylamino)ethyl]-3-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)benzamide
CID 145964541
N-[(2R)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 145965594

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 7709877) is 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide is C[C@H](NC(=O)c1sc2ccccc2c1Cl)c1nnc2ccccn12.
What is the InChIKey of 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is AMRCNKISJVBATG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-10(16-21-20-13-8-4-5-9-22(13)16)19-17(23)15-14(18)11-6-2-3-7-12(11)24-15/h2-10H,1H3,(H,19,23)/t10-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 356.84 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7709877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).