[2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid

C22H18N4O3S2 — CID 141009750

IUPAC[2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid
SMILESCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)c(NS(=O)(=O)O)c1
InChIInChI=1S/C22H18N4O3S2/c1-13-2-4-16(19(10-13)26-31(27,28)29)21-12-20-22(30-21)18(7-9-24-20)25-15-3-5-17-14(11-15)6-8-23-17/h2-12,23,26H,1H3,(H,24,25)(H,27,28,29)
InChIKeyCDVKYDAGFMPQPT-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.71
Rot. Bonds5

About [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid

[2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid (PubChem CID 141009750) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid.

Molecular Properties

Compound Name[2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid
PubChem CID141009750
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC Name[2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid
SMILESCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)c(NS(=O)(=O)O)c1
InChIInChI=1S/C22H18N4O3S2/c1-13-2-4-16(19(10-13)26-31(27,28)29)21-12-20-22(30-21)18(7-9-24-20)25-15-3-5-17-14(11-15)6-8-23-17/h2-12,23,26H,1H3,(H,24,25)(H,27,28,29)
InChIKeyCDVKYDAGFMPQPT-UHFFFAOYSA-N
XLogP5.71
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol
CID 18383017
4-[7-[(2-methyl-1H-indol-5-yl)amino]thieno[3,2-b]pyridine-2-carbonyl]piperazine-1-sulfonic acid
CID 22278669
N-(2-methyl-1H-indol-5-yl)-2-(5-methyl-1,3-oxazol-2-yl)thieno[3,2-b]pyridin-7-amine
CID 70157778
N-(4-methylphenyl)-1H-indol-5-amine
CID 58867969
7-[(2-methyl-1H-indol-5-yl)amino]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridine-2-carboxamide
CID 91246821
2-(3-methylphenyl)-N-phenylthieno[3,2-b]pyridin-7-amine
CID 156784571
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
4-[4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]thiophene-2-carbaldehyde
CID 87848495
N-(2-chloropyrimidin-4-yl)-1H-indol-5-amine
CID 88557543
2-[[4-[4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]methylamino]ethanol
CID 91298049
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

Frequently Asked Questions

What is the IUPAC name of [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid?
The IUPAC name of [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid (CID 141009750) is [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid.
What is the SMILES notation for [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid?
The canonical SMILES for [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid is Cc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)c(NS(=O)(=O)O)c1.
What is the InChIKey of [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid?
The InChIKey is CDVKYDAGFMPQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c1-13-2-4-16(19(10-13)26-31(27,28)29)21-12-20-22(30-21)18(7-9-24-20)25-15-3-5-17-14(11-15)6-8-23-17/h2-12,23,26H,1H3,(H,24,25)(H,27,28,29).
What are the key properties of [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid?
[2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid has a molecular weight of 450.55 g/mol, XLogP of 5.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]-5-methylphenyl]sulfamic acid is sourced from PubChem (CID 141009750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).