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

C20H21Cl2N5OS — CID 155557820

IUPAC3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2ncc(Cl)cc12
InChIInChI=1S/C20H21Cl2N5OS/c21-13-10-14-17(23)18(29-20(14)26-11-13)19(28)25-4-3-12-1-2-16(15(22)9-12)27-7-5-24-6-8-27/h1-2,9-11,24H,3-8,23H2,(H,25,28)
InChIKeyZEJSVTIBPWBEHA-UHFFFAOYSA-N
MW450.40 g/mol
LogP3.57
Rot. Bonds5

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

3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155557820) has the molecular formula C20H21Cl2N5OS and a molecular weight of 450.40 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID155557820
Molecular FormulaC20H21Cl2N5OS
Molecular Weight450.40 g/mol
Exact Mass449.08
IUPAC Name3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2ncc(Cl)cc12
InChIInChI=1S/C20H21Cl2N5OS/c21-13-10-14-17(23)18(29-20(14)26-11-13)19(28)25-4-3-12-1-2-16(15(22)9-12)27-7-5-24-6-8-27/h1-2,9-11,24H,3-8,23H2,(H,25,28)
InChIKeyZEJSVTIBPWBEHA-UHFFFAOYSA-N
XLogP3.57
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 155557820) is 3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2ncc(Cl)cc12.
What is the InChIKey of 3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is ZEJSVTIBPWBEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5OS/c21-13-10-14-17(23)18(29-20(14)26-11-13)19(28)25-4-3-12-1-2-16(15(22)9-12)27-7-5-24-6-8-27/h1-2,9-11,24H,3-8,23H2,(H,25,28).
What are the key properties of 3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 450.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155557820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).