22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

C37H20N4OS — CID 126621649

IUPAC22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESc1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6c7ccccc7oc6c5cc43)nc3c2sc2ccccc23)c1
InChIInChI=1S/C37H20N4OS/c1-4-12-29-23(9-1)28-18-21-15-16-25-24-10-2-5-13-31(24)42-35(25)27(21)19-30(28)41(29)37-39-33(22-8-7-17-38-20-22)36-34(40-37)26-11-3-6-14-32(26)43-36/h1-20H
InChIKeyCMCNLWHTELFWJO-UHFFFAOYSA-N
MW568.66 g/mol
LogP10.06
Rot. Bonds2

About 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (PubChem CID 126621649) has the molecular formula C37H20N4OS and a molecular weight of 568.66 g/mol. Its IUPAC name is 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
PubChem CID126621649
Molecular FormulaC37H20N4OS
Molecular Weight568.66 g/mol
Exact Mass568.14
IUPAC Name22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
SMILESc1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6c7ccccc7oc6c5cc43)nc3c2sc2ccccc23)c1
InChIInChI=1S/C37H20N4OS/c1-4-12-29-23(9-1)28-18-21-15-16-25-24-10-2-5-13-31(24)42-35(25)27(21)19-30(28)41(29)37-39-33(22-8-7-17-38-20-22)36-34(40-37)26-11-3-6-14-32(26)43-36/h1-20H
InChIKeyCMCNLWHTELFWJO-UHFFFAOYSA-N
XLogP10.06
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (CID 126621649) is 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is c1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6c7ccccc7oc6c5cc43)nc3c2sc2ccccc23)c1.
What is the InChIKey of 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
The InChIKey is CMCNLWHTELFWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4OS/c1-4-12-29-23(9-1)28-18-21-15-16-25-24-10-2-5-13-31(24)42-35(25)27(21)19-30(28)41(29)37-39-33(22-8-7-17-38-20-22)36-34(40-37)26-11-3-6-14-32(26)43-36/h1-20H.
What are the key properties of 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?
22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene has a molecular weight of 568.66 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 126621649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).