24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene

C38H23N3S2 — CID 130222800

IUPAC24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene
SMILESC1=Cc2c(sc3c4ccccc4c4c5ccccc5n(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)c4c23)CC1
InChIInChI=1S/C38H23N3S2/c1-2-12-22(13-3-1)37-39-33-27-18-8-11-21-30(27)43-36(33)38(40-37)41-28-19-9-6-16-25(28)31-23-14-4-5-15-24(23)35-32(34(31)41)26-17-7-10-20-29(26)42-35/h1-9,11-19,21H,10,20H2
InChIKeyFJHXBBVZBYAVBP-UHFFFAOYSA-N
MW585.76 g/mol
LogP10.94
Rot. Bonds2

About 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene

24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene (PubChem CID 130222800) has the molecular formula C38H23N3S2 and a molecular weight of 585.76 g/mol. Its IUPAC name is 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene.

Molecular Properties

Compound Name24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene
PubChem CID130222800
Molecular FormulaC38H23N3S2
Molecular Weight585.76 g/mol
Exact Mass585.13
IUPAC Name24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene
SMILESC1=Cc2c(sc3c4ccccc4c4c5ccccc5n(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)c4c23)CC1
InChIInChI=1S/C38H23N3S2/c1-2-12-22(13-3-1)37-39-33-27-18-8-11-21-30(27)43-36(33)38(40-37)41-28-19-9-6-16-25(28)31-23-14-4-5-15-24(23)35-32(34(31)41)26-17-7-10-20-29(26)42-35/h1-9,11-19,21H,10,20H2
InChIKeyFJHXBBVZBYAVBP-UHFFFAOYSA-N
XLogP10.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene with MolForge

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Related Compounds

24-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130222633
4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551093
4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222377
5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
CID 122634800
11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene
CID 163770489
4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134575225
2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 138639864
4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328150
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
2-phenyl-4-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 137421846
4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258596

Frequently Asked Questions

What is the IUPAC name of 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene?
The IUPAC name of 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene (CID 130222800) is 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene.
What is the SMILES notation for 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene?
The canonical SMILES for 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene is C1=Cc2c(sc3c4ccccc4c4c5ccccc5n(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)c4c23)CC1.
What is the InChIKey of 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene?
The InChIKey is FJHXBBVZBYAVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S2/c1-2-12-22(13-3-1)37-39-33-27-18-8-11-21-30(27)43-36(33)38(40-37)41-28-19-9-6-16-25(28)31-23-14-4-5-15-24(23)35-32(34(31)41)26-17-7-10-20-29(26)42-35/h1-9,11-19,21H,10,20H2.
What are the key properties of 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene?
24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene has a molecular weight of 585.76 g/mol, XLogP of 10.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene is sourced from PubChem (CID 130222800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).