3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide

C26H30N6O2S — CID 163451467

IUPAC3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESC/N=C/c1c(NCCCN2CCCCC2)nc2sc(C(N)=O)c(N)c2c1-c1cc2ccccc2o1
InChIInChI=1S/C26H30N6O2S/c1-29-15-17-20(19-14-16-8-3-4-9-18(16)34-19)21-22(27)23(24(28)33)35-26(21)31-25(17)30-10-7-13-32-11-5-2-6-12-32/h3-4,8-9,14-15H,2,5-7,10-13,27H2,1H3,(H2,28,33)(H,30,31)/b29-15+
InChIKeyBGYQUCXCUGJTEI-WKULSOCRSA-N
MW490.63 g/mol
LogP4.73
Rot. Bonds8

About 3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 163451467) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID163451467
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESC/N=C/c1c(NCCCN2CCCCC2)nc2sc(C(N)=O)c(N)c2c1-c1cc2ccccc2o1
InChIInChI=1S/C26H30N6O2S/c1-29-15-17-20(19-14-16-8-3-4-9-18(16)34-19)21-22(27)23(24(28)33)35-26(21)31-25(17)30-10-7-13-32-11-5-2-6-12-32/h3-4,8-9,14-15H,2,5-7,10-13,27H2,1H3,(H2,28,33)(H,30,31)/b29-15+
InChIKeyBGYQUCXCUGJTEI-WKULSOCRSA-N
XLogP4.73
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 163451467) is 3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide is C/N=C/c1c(NCCCN2CCCCC2)nc2sc(C(N)=O)c(N)c2c1-c1cc2ccccc2o1.
What is the InChIKey of 3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is BGYQUCXCUGJTEI-WKULSOCRSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-29-15-17-20(19-14-16-8-3-4-9-18(16)34-19)21-22(27)23(24(28)33)35-26(21)31-25(17)30-10-7-13-32-11-5-2-6-12-32/h3-4,8-9,14-15H,2,5-7,10-13,27H2,1H3,(H2,28,33)(H,30,31)/b29-15+.
What are the key properties of 3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-benzofuran-2-yl)-5-(methyliminomethyl)-6-(3-piperidin-1-ylpropylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 163451467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).