3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene

C37H20N4OS — CID 118506496

IUPAC3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7oc65)c43)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C37H20N4OS/c1-2-10-21(11-3-1)36-39-32-25-14-6-9-17-30(25)43-35(32)37(40-36)41-28-15-7-4-12-22(28)27-20-38-31-26(33(27)41)19-18-24-23-13-5-8-16-29(23)42-34(24)31/h1-20H
InChIKeyGNERCKILNAYEBG-UHFFFAOYSA-N
MW568.66 g/mol
LogP10.06
Rot. Bonds2

About 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene

3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene (PubChem CID 118506496) has the molecular formula C37H20N4OS and a molecular weight of 568.66 g/mol. Its IUPAC name is 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
PubChem CID118506496
Molecular FormulaC37H20N4OS
Molecular Weight568.66 g/mol
Exact Mass568.14
IUPAC Name3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7oc65)c43)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C37H20N4OS/c1-2-10-21(11-3-1)36-39-32-25-14-6-9-17-30(25)43-35(32)37(40-36)41-28-15-7-4-12-22(28)27-20-38-31-26(33(27)41)19-18-24-23-13-5-8-16-29(23)42-34(24)31/h1-20H
InChIKeyGNERCKILNAYEBG-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 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?
The IUPAC name of 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene (CID 118506496) is 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?
The canonical SMILES for 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene is c1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7oc65)c43)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?
The InChIKey is GNERCKILNAYEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4OS/c1-2-10-21(11-3-1)36-39-32-25-14-6-9-17-30(25)43-35(32)37(40-36)41-28-15-7-4-12-22(28)27-20-38-31-26(33(27)41)19-18-24-23-13-5-8-16-29(23)42-34(24)31/h1-20H.
What are the key properties of 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?
3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-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 3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 118506496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).