4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid

C21H21N5O4S2 — CID 22278669

IUPAC4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid
SMILESCc1cc2cc(Nc3ccnc4cc(C(=O)N5CCN(S(=O)(=O)O)CC5)sc34)ccc2[nH]1
InChIInChI=1S/C21H21N5O4S2/c1-13-10-14-11-15(2-3-16(14)23-13)24-17-4-5-22-18-12-19(31-20(17)18)21(27)25-6-8-26(9-7-25)32(28,29)30/h2-5,10-12,23H,6-9H2,1H3,(H,22,24)(H,28,29,30)
InChIKeyYZHMFNYTBZSCCS-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.39
Rot. Bonds4

About 4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid

4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid (PubChem CID 22278669) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid.

Molecular Properties

Compound Name4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid
PubChem CID22278669
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC Name4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid
SMILESCc1cc2cc(Nc3ccnc4cc(C(=O)N5CCN(S(=O)(=O)O)CC5)sc34)ccc2[nH]1
InChIInChI=1S/C21H21N5O4S2/c1-13-10-14-11-15(2-3-16(14)23-13)24-17-4-5-22-18-12-19(31-20(17)18)21(27)25-6-8-26(9-7-25)32(28,29)30/h2-5,10-12,23H,6-9H2,1H3,(H,22,24)(H,28,29,30)
InChIKeyYZHMFNYTBZSCCS-UHFFFAOYSA-N
XLogP3.39
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid?
The IUPAC name of 4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid (CID 22278669) is 4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid.
What is the SMILES notation for 4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid?
The canonical SMILES for 4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid is Cc1cc2cc(Nc3ccnc4cc(C(=O)N5CCN(S(=O)(=O)O)CC5)sc34)ccc2[nH]1.
What is the InChIKey of 4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid?
The InChIKey is YZHMFNYTBZSCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-13-10-14-11-15(2-3-16(14)23-13)24-17-4-5-22-18-12-19(31-20(17)18)21(27)25-6-8-26(9-7-25)32(28,29)30/h2-5,10-12,23H,6-9H2,1H3,(H,22,24)(H,28,29,30).
What are the key properties of 4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid?
4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid has a molecular weight of 471.56 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid is sourced from PubChem (CID 22278669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).