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

C21H24ClN5OS — CID 155562438

IUPAC3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cnc2sc(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)c(N)c2c1
InChIInChI=1S/C21H24ClN5OS/c1-13-10-15-18(23)19(29-21(15)26-12-13)20(28)25-5-4-14-2-3-17(16(22)11-14)27-8-6-24-7-9-27/h2-3,10-12,24H,4-9,23H2,1H3,(H,25,28)
InChIKeyYGGBUQPLXSZVKJ-UHFFFAOYSA-N
MW429.98 g/mol
LogP3.22
Rot. Bonds5

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

3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155562438) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID155562438
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cnc2sc(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)c(N)c2c1
InChIInChI=1S/C21H24ClN5OS/c1-13-10-15-18(23)19(29-21(15)26-12-13)20(28)25-5-4-14-2-3-17(16(22)11-14)27-8-6-24-7-9-27/h2-3,10-12,24H,4-9,23H2,1H3,(H,25,28)
InChIKeyYGGBUQPLXSZVKJ-UHFFFAOYSA-N
XLogP3.22
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide (CID 155562438) is 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1cnc2sc(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)c(N)c2c1.
What is the InChIKey of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is YGGBUQPLXSZVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-13-10-15-18(23)19(29-21(15)26-12-13)20(28)25-5-4-14-2-3-17(16(22)11-14)27-8-6-24-7-9-27/h2-3,10-12,24H,4-9,23H2,1H3,(H,25,28).
What are the key properties of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 429.98 g/mol, XLogP of 3.22, 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-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155562438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).