5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene

C47H25FN4S2 — CID 134182650

IUPAC5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
SMILESFc1ccc2c(c1)c1c3sc4ccc(-c5cccc6cnccc56)cc4c3c3ccccc3c1n2-c1nc(-c2ccccc2)c2sc3ccccc3c2n1
InChIInChI=1S/C47H25FN4S2/c48-29-18-19-37-35(24-29)41-44(52(37)47-50-42(26-9-2-1-3-10-26)46-43(51-47)34-14-6-7-16-38(34)54-46)33-13-5-4-12-32(33)40-36-23-27(17-20-39(36)53-45(40)41)30-15-8-11-28-25-49-22-21-31(28)30/h1-25H
InChIKeyCJKZDTYPHGNWAQ-UHFFFAOYSA-N
MW728.88 g/mol
LogP13.48
Rot. Bonds3

About 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene

5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene (PubChem CID 134182650) has the molecular formula C47H25FN4S2 and a molecular weight of 728.88 g/mol. Its IUPAC name is 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
PubChem CID134182650
Molecular FormulaC47H25FN4S2
Molecular Weight728.88 g/mol
Exact Mass728.15
IUPAC Name5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
SMILESFc1ccc2c(c1)c1c3sc4ccc(-c5cccc6cnccc56)cc4c3c3ccccc3c1n2-c1nc(-c2ccccc2)c2sc3ccccc3c2n1
InChIInChI=1S/C47H25FN4S2/c48-29-18-19-37-35(24-29)41-44(52(37)47-50-42(26-9-2-1-3-10-26)46-43(51-47)34-14-6-7-16-38(34)54-46)33-13-5-4-12-32(33)40-36-23-27(17-20-39(36)53-45(40)41)30-15-8-11-28-25-49-22-21-31(28)30/h1-25H
InChIKeyCJKZDTYPHGNWAQ-UHFFFAOYSA-N
XLogP13.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene (CID 134182650) is 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene is Fc1ccc2c(c1)c1c3sc4ccc(-c5cccc6cnccc56)cc4c3c3ccccc3c1n2-c1nc(-c2ccccc2)c2sc3ccccc3c2n1.
What is the InChIKey of 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
The InChIKey is CJKZDTYPHGNWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25FN4S2/c48-29-18-19-37-35(24-29)41-44(52(37)47-50-42(26-9-2-1-3-10-26)46-43(51-47)34-14-6-7-16-38(34)54-46)33-13-5-4-12-32(33)40-36-23-27(17-20-39(36)53-45(40)41)30-15-8-11-28-25-49-22-21-31(28)30/h1-25H.
What are the key properties of 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene has a molecular weight of 728.88 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 134182650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).