3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C23H29N5O2S — CID 152830532

IUPAC3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOCc1cc(N2CCNCC2)ccc1CCNC(=O)c1sc2nc(C)ccc2c1N
InChIInChI=1S/C23H29N5O2S/c1-15-3-6-19-20(24)21(31-23(19)27-15)22(29)26-8-7-16-4-5-18(13-17(16)14-30-2)28-11-9-25-10-12-28/h3-6,13,25H,7-12,14,24H2,1-2H3,(H,26,29)
InChIKeySWCXQMIVHLRRKC-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.72
Rot. Bonds7

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

3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 152830532) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID152830532
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOCc1cc(N2CCNCC2)ccc1CCNC(=O)c1sc2nc(C)ccc2c1N
InChIInChI=1S/C23H29N5O2S/c1-15-3-6-19-20(24)21(31-23(19)27-15)22(29)26-8-7-16-4-5-18(13-17(16)14-30-2)28-11-9-25-10-12-28/h3-6,13,25H,7-12,14,24H2,1-2H3,(H,26,29)
InChIKeySWCXQMIVHLRRKC-UHFFFAOYSA-N
XLogP2.72
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.72
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-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 152830532) is 3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is COCc1cc(N2CCNCC2)ccc1CCNC(=O)c1sc2nc(C)ccc2c1N.
What is the InChIKey of 3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SWCXQMIVHLRRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-15-3-6-19-20(24)21(31-23(19)27-15)22(29)26-8-7-16-4-5-18(13-17(16)14-30-2)28-11-9-25-10-12-28/h3-6,13,25H,7-12,14,24H2,1-2H3,(H,26,29).
What are the key properties of 3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 439.59 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[2-(methoxymethyl)-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 152830532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).