4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine

C37H21N5S — CID 170381744

IUPAC4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4cccc5ccc6c7ccncc7n(c7ccccc73)c6c54)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C37H21N5S/c1-2-9-23(10-3-1)33-36-34(26-12-4-7-16-31(26)43-36)40-37(39-33)42-28-14-6-5-13-27(28)41-30-21-38-20-19-24(30)25-18-17-22-11-8-15-29(42)32(22)35(25)41/h1-21H
InChIKeyXSXPHPAXCBNLLI-UHFFFAOYSA-N
MW567.68 g/mol
LogP9.56
Rot. Bonds2

About 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170381744) has the molecular formula C37H21N5S and a molecular weight of 567.68 g/mol. Its IUPAC name is 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170381744
Molecular FormulaC37H21N5S
Molecular Weight567.68 g/mol
Exact Mass567.15
IUPAC Name4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4cccc5ccc6c7ccncc7n(c7ccccc73)c6c54)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C37H21N5S/c1-2-9-23(10-3-1)33-36-34(26-12-4-7-16-31(26)43-36)40-37(39-33)42-28-14-6-5-13-27(28)41-30-21-38-20-19-24(30)25-18-17-22-11-8-15-29(42)32(22)35(25)41/h1-21H
InChIKeyXSXPHPAXCBNLLI-UHFFFAOYSA-N
XLogP9.56
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 170381350
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154597902
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224804
4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147651971
2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157276230
4-naphthalen-2-yl-2-(5-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 138708684
2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134369832
8-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaene
CID 170381313
2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 167285302
16-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718641

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170381744) is 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4cccc5ccc6c7ccncc7n(c7ccccc73)c6c54)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is XSXPHPAXCBNLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5S/c1-2-9-23(10-3-1)33-36-34(26-12-4-7-16-31(26)43-36)40-37(39-33)42-28-14-6-5-13-27(28)41-30-21-38-20-19-24(30)25-18-17-22-11-8-15-29(42)32(22)35(25)41/h1-21H.
What are the key properties of 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 567.68 g/mol, XLogP of 9.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170381744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).