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

C20H21ClFN5OS — CID 155557878

IUPAC3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2ncc(F)cc12
InChIInChI=1S/C20H21ClFN5OS/c21-15-9-12(1-2-16(15)27-7-5-24-6-8-27)3-4-25-19(28)18-17(23)14-10-13(22)11-26-20(14)29-18/h1-2,9-11,24H,3-8,23H2,(H,25,28)
InChIKeyDAGWGFGVDPKZRF-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.05
Rot. Bonds5

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

3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155557878) has the molecular formula C20H21ClFN5OS and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide
PubChem CID155557878
Molecular FormulaC20H21ClFN5OS
Molecular Weight433.94 g/mol
Exact Mass433.11
IUPAC Name3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2ncc(F)cc12
InChIInChI=1S/C20H21ClFN5OS/c21-15-9-12(1-2-16(15)27-7-5-24-6-8-27)3-4-25-19(28)18-17(23)14-10-13(22)11-26-20(14)29-18/h1-2,9-11,24H,3-8,23H2,(H,25,28)
InChIKeyDAGWGFGVDPKZRF-UHFFFAOYSA-N
XLogP3.05
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.05
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-fluorothieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide (CID 155557878) is 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2ncc(F)cc12.
What is the InChIKey of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DAGWGFGVDPKZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5OS/c21-15-9-12(1-2-16(15)27-7-5-24-6-8-27)3-4-25-19(28)18-17(23)14-10-13(22)11-26-20(14)29-18/h1-2,9-11,24H,3-8,23H2,(H,25,28).
What are the key properties of 3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 3.05, 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-fluorothieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155557878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).