5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine

C46H30N2O2S2 — CID 118860677

IUPAC5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESC1=Cc2c(sc3cccc(-c4ccc5c(c4)Oc4ccccc4-c4ccccc4OC4=C5CCC(c5cccc6sc7cnccc7c56)=C4)c23)CN1
InChIInChI=1S/C46H30N2O2S2/c1-3-11-37-31(7-1)32-8-2-4-12-38(32)50-40-24-28(30-10-6-14-42-46(30)36-20-22-48-26-44(36)52-42)16-18-34(40)33-17-15-27(23-39(33)49-37)29-9-5-13-41-45(29)35-19-21-47-25-43(35)51-41/h1-15,17,19-24,26,47H,16,18,25H2
InChIKeyDDMOTGKDJXZUNV-UHFFFAOYSA-N
MW706.89 g/mol
LogP12.85
Rot. Bonds2

About 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine

5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 118860677) has the molecular formula C46H30N2O2S2 and a molecular weight of 706.89 g/mol. Its IUPAC name is 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID118860677
Molecular FormulaC46H30N2O2S2
Molecular Weight706.89 g/mol
Exact Mass706.17
IUPAC Name5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESC1=Cc2c(sc3cccc(-c4ccc5c(c4)Oc4ccccc4-c4ccccc4OC4=C5CCC(c5cccc6sc7cnccc7c56)=C4)c23)CN1
InChIInChI=1S/C46H30N2O2S2/c1-3-11-37-31(7-1)32-8-2-4-12-38(32)50-40-24-28(30-10-6-14-42-46(30)36-20-22-48-26-44(36)52-42)16-18-34(40)33-17-15-27(23-39(33)49-37)29-9-5-13-41-45(29)35-19-21-47-25-43(35)51-41/h1-15,17,19-24,26,47H,16,18,25H2
InChIKeyDDMOTGKDJXZUNV-UHFFFAOYSA-N
XLogP12.85
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 512.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine (CID 118860677) is 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine is C1=Cc2c(sc3cccc(-c4ccc5c(c4)Oc4ccccc4-c4ccccc4OC4=C5CCC(c5cccc6sc7cnccc7c56)=C4)c23)CN1.
What is the InChIKey of 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is DDMOTGKDJXZUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O2S2/c1-3-11-37-31(7-1)32-8-2-4-12-38(32)50-40-24-28(30-10-6-14-42-46(30)36-20-22-48-26-44(36)52-42)16-18-34(40)33-17-15-27(23-39(33)49-37)29-9-5-13-41-45(29)35-19-21-47-25-43(35)51-41/h1-15,17,19-24,26,47H,16,18,25H2.
What are the key properties of 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine?
5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 706.89 g/mol, XLogP of 12.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[24-(1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),5,9,11,13,15,17,19,23,25-undecaen-5-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 118860677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).