20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene

C42H23N5OS — CID 126718077

IUPAC20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc4c(ccc5c6ccccc6oc45)cc2n3-c2nc(-c3cccnc3)c3sc4ccccc4c3n2)nc1
InChIInChI=1S/C42H23N5OS/c1-3-12-36-27(9-1)28-16-14-24-21-35-32(22-30(24)40(28)48-36)31-20-25(33-11-5-6-19-44-33)15-17-34(31)47(35)42-45-38(26-8-7-18-43-23-26)41-39(46-42)29-10-2-4-13-37(29)49-41/h1-23H
InChIKeyJWQBPJHHIRHCPG-UHFFFAOYSA-N
MW645.75 g/mol
LogP11.12
Rot. Bonds3

About 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene

20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene (PubChem CID 126718077) has the molecular formula C42H23N5OS and a molecular weight of 645.75 g/mol. Its IUPAC name is 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene.

Molecular Properties

Compound Name20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
PubChem CID126718077
Molecular FormulaC42H23N5OS
Molecular Weight645.75 g/mol
Exact Mass645.16
IUPAC Name20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc4c(ccc5c6ccccc6oc45)cc2n3-c2nc(-c3cccnc3)c3sc4ccccc4c3n2)nc1
InChIInChI=1S/C42H23N5OS/c1-3-12-36-27(9-1)28-16-14-24-21-35-32(22-30(24)40(28)48-36)31-20-25(33-11-5-6-19-44-33)15-17-34(31)47(35)42-45-38(26-8-7-18-43-23-26)41-39(46-42)29-10-2-4-13-37(29)49-41/h1-23H
InChIKeyJWQBPJHHIRHCPG-UHFFFAOYSA-N
XLogP11.12
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?
The IUPAC name of 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene (CID 126718077) is 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene.
What is the SMILES notation for 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?
The canonical SMILES for 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene is c1ccc(-c2ccc3c(c2)c2cc4c(ccc5c6ccccc6oc45)cc2n3-c2nc(-c3cccnc3)c3sc4ccccc4c3n2)nc1.
What is the InChIKey of 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?
The InChIKey is JWQBPJHHIRHCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N5OS/c1-3-12-36-27(9-1)28-16-14-24-21-35-32(22-30(24)40(28)48-36)31-20-25(33-11-5-6-19-44-33)15-17-34(31)47(35)42-45-38(26-8-7-18-43-23-26)41-39(46-42)29-10-2-4-13-37(29)49-41/h1-23H.
What are the key properties of 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?
20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene has a molecular weight of 645.75 g/mol, XLogP of 11.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 126718077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).