3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide

C22H27N5O2S — CID 155543978

IUPAC3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cc(C)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIInChI=1S/C22H27N5O2S/c1-14-13-17(29-2)18-19(23)20(30-22(18)26-14)21(28)25-8-7-15-3-5-16(6-4-15)27-11-9-24-10-12-27/h3-6,13,24H,7-12,23H2,1-2H3,(H,25,28)
InChIKeyPYROAPFNWWBTDK-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.58
Rot. Bonds6

About 3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155543978) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID155543978
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cc(C)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIInChI=1S/C22H27N5O2S/c1-14-13-17(29-2)18-19(23)20(30-22(18)26-14)21(28)25-8-7-15-3-5-16(6-4-15)27-11-9-24-10-12-27/h3-6,13,24H,7-12,23H2,1-2H3,(H,25,28)
InChIKeyPYROAPFNWWBTDK-UHFFFAOYSA-N
XLogP2.58
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 155543978) is 3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is COc1cc(C)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12.
What is the InChIKey of 3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PYROAPFNWWBTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14-13-17(29-2)18-19(23)20(30-22(18)26-14)21(28)25-8-7-15-3-5-16(6-4-15)27-11-9-24-10-12-27/h3-6,13,24H,7-12,23H2,1-2H3,(H,25,28).
What are the key properties of 3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-6-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155543978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).