5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid

C18H17N5O3S — CID 167844146

IUPAC5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cn(CC(=O)N3CCCc4sccc4C3)nn2)cn1
InChIInChI=1S/C18H17N5O3S/c24-17(22-6-1-2-16-13(9-22)5-7-27-16)11-23-10-15(20-21-23)12-3-4-14(18(25)26)19-8-12/h3-5,7-8,10H,1-2,6,9,11H2,(H,25,26)
InChIKeyQFYBHTPYGGHCHB-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.07
Rot. Bonds4

About 5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid

5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 167844146) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid
PubChem CID167844146
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cn(CC(=O)N3CCCc4sccc4C3)nn2)cn1
InChIInChI=1S/C18H17N5O3S/c24-17(22-6-1-2-16-13(9-22)5-7-27-16)11-23-10-15(20-21-23)12-3-4-14(18(25)26)19-8-12/h3-5,7-8,10H,1-2,6,9,11H2,(H,25,26)
InChIKeyQFYBHTPYGGHCHB-UHFFFAOYSA-N
XLogP2.07
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyridine-2-carboxylic acid
CID 43414813
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone
CID 167985003
1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid
CID 66289145
1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid
CID 66288078
5-[1-[(2R)-2-[(2-cyclopropyl-2-methylpropanoyl)amino]propyl]triazol-4-yl]pyridine-2-carboxylic acid
CID 166382829
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-oxobutanamide
CID 111543350
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(2H-triazol-4-yl)methanone
CID 47338107
1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 66288894
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
CID 55503043
N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide
CID 100664562

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid (CID 167844146) is 5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(-c2cn(CC(=O)N3CCCc4sccc4C3)nn2)cn1.
What is the InChIKey of 5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is QFYBHTPYGGHCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c24-17(22-6-1-2-16-13(9-22)5-7-27-16)11-23-10-15(20-21-23)12-3-4-14(18(25)26)19-8-12/h3-5,7-8,10H,1-2,6,9,11H2,(H,25,26).
What are the key properties of 5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid?
5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 383.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]triazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167844146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).