2-([1]benzothiolo[3,2-d]pyrimidin-4-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

C32H18BN3OS2 — CID 140795592

IUPAC2-([1]benzothiolo[3,2-d]pyrimidin-4-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(c3ncnc4c3sc3ccccc34)c3c2sc2ccccc32)cc1
InChIInChI=1S/C32H18BN3OS2/c1-2-10-19(11-3-1)33-30-27(20-12-4-7-15-23(20)37-30)36(28-22-14-6-9-17-25(22)39-31(28)33)32-29-26(34-18-35-32)21-13-5-8-16-24(21)38-29/h1-18H
InChIKeyNQPRIFUIUHQUQM-UHFFFAOYSA-N
MW535.46 g/mol
LogP7.10
Rot. Bonds2

About 2-([1]benzothiolo[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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 140795592) has the molecular formula C32H18BN3OS2 and a molecular weight of 535.46 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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 CID140795592
Molecular FormulaC32H18BN3OS2
Molecular Weight535.46 g/mol
Exact Mass535.10
IUPAC Name2-([1]benzothiolo[3,2-d]pyrimidin-4-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(c3ncnc4c3sc3ccccc34)c3c2sc2ccccc32)cc1
InChIInChI=1S/C32H18BN3OS2/c1-2-10-19(11-3-1)33-30-27(20-12-4-7-15-23(20)37-30)36(28-22-14-6-9-17-25(22)39-31(28)33)32-29-26(34-18-35-32)21-13-5-8-16-24(21)38-29/h1-18H
InChIKeyNQPRIFUIUHQUQM-UHFFFAOYSA-N
XLogP7.10
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-([1]benzothiolo[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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 140795592) is 2-([1]benzothiolo[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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(c3ncnc4c3sc3ccccc34)c3c2sc2ccccc32)cc1.
What is the InChIKey of 2-([1]benzothiolo[3,2-d]pyrimidin-4-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 NQPRIFUIUHQUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18BN3OS2/c1-2-10-19(11-3-1)33-30-27(20-12-4-7-15-23(20)37-30)36(28-22-14-6-9-17-25(22)39-31(28)33)32-29-26(34-18-35-32)21-13-5-8-16-24(21)38-29/h1-18H.
What are the key properties of 2-([1]benzothiolo[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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 535.46 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[3,2-d]pyrimidin-4-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 140795592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).