3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine

C25H18N6O3S2 — CID 134562268

IUPAC3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(Oc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)c3sccc3n2)c1
InChIInChI=1S/C25H18N6O3S2/c26-17-5-4-6-18(14-17)28-25-29-21-10-12-35-22(21)24(30-25)34-19-13-16-9-11-31(23(16)27-15-19)36(32,33)20-7-2-1-3-8-20/h1-15H,26H2,(H,28,29,30)
InChIKeyFUAMBLRYCDUHAB-UHFFFAOYSA-N
MW514.59 g/mol
LogP5.40
Rot. Bonds6

About 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine

3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 134562268) has the molecular formula C25H18N6O3S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID134562268
Molecular FormulaC25H18N6O3S2
Molecular Weight514.59 g/mol
Exact Mass514.09
IUPAC Name3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(Oc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)c3sccc3n2)c1
InChIInChI=1S/C25H18N6O3S2/c26-17-5-4-6-18(14-17)28-25-29-21-10-12-35-22(21)24(30-25)34-19-13-16-9-11-31(23(16)27-15-19)36(32,33)20-7-2-1-3-8-20/h1-15H,26H2,(H,28,29,30)
InChIKeyFUAMBLRYCDUHAB-UHFFFAOYSA-N
XLogP5.40
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine (CID 134562268) is 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine is Nc1cccc(Nc2nc(Oc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)c3sccc3n2)c1.
What is the InChIKey of 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is FUAMBLRYCDUHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O3S2/c26-17-5-4-6-18(14-17)28-25-29-21-10-12-35-22(21)24(30-25)34-19-13-16-9-11-31(23(16)27-15-19)36(32,33)20-7-2-1-3-8-20/h1-15H,26H2,(H,28,29,30).
What are the key properties of 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine?
3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 514.59 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]oxythieno[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 134562268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).