2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

C33H19BN2OS2 — CID 140795575

IUPAC2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
SMILESc1ccc(B2c3oc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2sc2ccccc32)cc1
InChIInChI=1S/C33H19BN2OS2/c1-2-10-20(11-3-1)34-31-28(23-13-4-7-15-25(23)37-31)36(29-24-14-6-9-17-27(24)39-32(29)34)33-30-22(18-19-35-33)21-12-5-8-16-26(21)38-30/h1-19H
InChIKeyAYRSWXSPZJKOKI-UHFFFAOYSA-N
MW534.47 g/mol
LogP7.71
Rot. Bonds2

About 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (PubChem CID 140795575) has the molecular formula C33H19BN2OS2 and a molecular weight of 534.47 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
PubChem CID140795575
Molecular FormulaC33H19BN2OS2
Molecular Weight534.47 g/mol
Exact Mass534.10
IUPAC Name2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
SMILESc1ccc(B2c3oc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2sc2ccccc32)cc1
InChIInChI=1S/C33H19BN2OS2/c1-2-10-20(11-3-1)34-31-28(23-13-4-7-15-25(23)37-31)36(29-24-14-6-9-17-27(24)39-32(29)34)33-30-22(18-19-35-33)21-12-5-8-16-26(21)38-30/h1-19H
InChIKeyAYRSWXSPZJKOKI-UHFFFAOYSA-N
XLogP7.71
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The IUPAC name of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (CID 140795575) is 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.
What is the SMILES notation for 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The canonical SMILES for 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is c1ccc(B2c3oc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2sc2ccccc32)cc1.
What is the InChIKey of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The InChIKey is AYRSWXSPZJKOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19BN2OS2/c1-2-10-20(11-3-1)34-31-28(23-13-4-7-15-25(23)37-31)36(29-24-14-6-9-17-27(24)39-32(29)34)33-30-22(18-19-35-33)21-12-5-8-16-26(21)38-30/h1-19H.
What are the key properties of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene has a molecular weight of 534.47 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is sourced from PubChem (CID 140795575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).