2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide

C20H16Cl2N6OS2 — CID 53046700

IUPAC2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESNc1c(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C2CC2)sc2ncccc12
InChIInChI=1S/C20H16Cl2N6OS2/c21-13-6-3-10(8-14(13)22)25-15(29)9-30-20-27-26-18(28(20)11-4-5-11)17-16(23)12-2-1-7-24-19(12)31-17/h1-3,6-8,11H,4-5,9,23H2,(H,25,29)
InChIKeyUXKRJUCUBVQGAW-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.51
Rot. Bonds6

About 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide

2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 53046700) has the molecular formula C20H16Cl2N6OS2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID53046700
Molecular FormulaC20H16Cl2N6OS2
Molecular Weight491.43 g/mol
Exact Mass490.02
IUPAC Name2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESNc1c(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C2CC2)sc2ncccc12
InChIInChI=1S/C20H16Cl2N6OS2/c21-13-6-3-10(8-14(13)22)25-15(29)9-30-20-27-26-18(28(20)11-4-5-11)17-16(23)12-2-1-7-24-19(12)31-17/h1-3,6-8,11H,4-5,9,23H2,(H,25,29)
InChIKeyUXKRJUCUBVQGAW-UHFFFAOYSA-N
XLogP5.51
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide with MolForge

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Related Compounds

2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 53046709
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 53046656
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)acetamide
CID 53046852
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95060689
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 52991812
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 52991821
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 52991739
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 52991835
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 95049937
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3786267
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 52991756
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 53046796

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 53046700) is 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is Nc1c(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C2CC2)sc2ncccc12.
What is the InChIKey of 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is UXKRJUCUBVQGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6OS2/c21-13-6-3-10(8-14(13)22)25-15(29)9-30-20-27-26-18(28(20)11-4-5-11)17-16(23)12-2-1-7-24-19(12)31-17/h1-3,6-8,11H,4-5,9,23H2,(H,25,29).
What are the key properties of 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 491.43 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 53046700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).