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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Related Compounds

N-methyl-N-[1-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl]acetamide
CID 22278618
N-[1-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidin-3-yl]cyclobutanecarboxamide
CID 10116300
[(3R)-3-(2-methoxyethoxy)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone
CID 23401155
[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]methanone
CID 23401146
N-(2-methyl-1H-indol-5-yl)-2-(5-methyl-1,3-oxazol-2-yl)thieno[3,2-b]pyridin-7-amine
CID 70157778
5-[[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]amino]-N,2-dimethylindole-1-carboxamide
CID 20746038
1-[1-methyl-5-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]imidazol-2-yl]propane-1,2-diol
CID 10224831
1-[[4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-2-ol
CID 139899910
1-methyl-5-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]-N-(1-pyridin-3-ylethyl)imidazole-2-carboxamide
CID 70158980
[2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid
CID 141009750
N,1-dimethyl-5-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridin-2-yl]-N-(pyridin-3-ylmethyl)imidazole-2-carboxamide
CID 70158981
2-cyclopropyl-1-[5-[[2-[(2R)-2-ethylpyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]amino]-2-methylindol-1-yl]ethanone
CID 159313197

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).