2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide

C19H17ClN6OS — CID 71184484

IUPAC2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide
SMILESCC(Nc1ncnn2cccc12)c1cc2cccc(Cl)c2nc1SCC(N)=O
InChIInChI=1S/C19H17ClN6OS/c1-11(24-18-15-6-3-7-26(15)23-10-22-18)13-8-12-4-2-5-14(20)17(12)25-19(13)28-9-16(21)27/h2-8,10-11H,9H2,1H3,(H2,21,27)(H,22,23,24)
InChIKeyVGDUIDXZDWBREW-UHFFFAOYSA-N
MW412.91 g/mol
LogP3.68
Rot. Bonds6

About 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide

2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide (PubChem CID 71184484) has the molecular formula C19H17ClN6OS and a molecular weight of 412.91 g/mol. Its IUPAC name is 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide
PubChem CID71184484
Molecular FormulaC19H17ClN6OS
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC Name2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide
SMILESCC(Nc1ncnn2cccc12)c1cc2cccc(Cl)c2nc1SCC(N)=O
InChIInChI=1S/C19H17ClN6OS/c1-11(24-18-15-6-3-7-26(15)23-10-22-18)13-8-12-4-2-5-14(20)17(12)25-19(13)28-9-16(21)27/h2-8,10-11H,9H2,1H3,(H2,21,27)(H,22,23,24)
InChIKeyVGDUIDXZDWBREW-UHFFFAOYSA-N
XLogP3.68
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide?
The IUPAC name of 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide (CID 71184484) is 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide is CC(Nc1ncnn2cccc12)c1cc2cccc(Cl)c2nc1SCC(N)=O.
What is the InChIKey of 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide?
The InChIKey is VGDUIDXZDWBREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6OS/c1-11(24-18-15-6-3-7-26(15)23-10-22-18)13-8-12-4-2-5-14(20)17(12)25-19(13)28-9-16(21)27/h2-8,10-11H,9H2,1H3,(H2,21,27)(H,22,23,24).
What are the key properties of 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide?
2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide has a molecular weight of 412.91 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 71184484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).