[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'}

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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).