3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C22H26ClN5OS — CID 155559825

IUPAC3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2nc1C
InChIInChI=1S/C22H26ClN5OS/c1-13-11-16-19(24)20(30-22(16)27-14(13)2)21(29)26-6-5-15-3-4-18(17(23)12-15)28-9-7-25-8-10-28/h3-4,11-12,25H,5-10,24H2,1-2H3,(H,26,29)
InChIKeyPNAOSQYOEDKVOU-UHFFFAOYSA-N
MW444.00 g/mol
LogP3.53
Rot. Bonds5

About 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155559825) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155559825
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2nc1C
InChIInChI=1S/C22H26ClN5OS/c1-13-11-16-19(24)20(30-22(16)27-14(13)2)21(29)26-6-5-15-3-4-18(17(23)12-15)28-9-7-25-8-10-28/h3-4,11-12,25H,5-10,24H2,1-2H3,(H,26,29)
InChIKeyPNAOSQYOEDKVOU-UHFFFAOYSA-N
XLogP3.53
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide 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 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 155559825) is 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2nc1C.
What is the InChIKey of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PNAOSQYOEDKVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-13-11-16-19(24)20(30-22(16)27-14(13)2)21(29)26-6-5-15-3-4-18(17(23)12-15)28-9-7-25-8-10-28/h3-4,11-12,25H,5-10,24H2,1-2H3,(H,26,29).
What are the key properties of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 444.00 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155559825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).