8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine

C41H22N6OS — CID 155082072

IUPAC8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4ccc5c(nc6n(-c7cccc8c7oc7ncccc78)c7ccccc7n56)c43)nccc12
InChIInChI=1S/C41H22N6OS/c1-3-13-29-23(9-1)25-18-19-32-35(36(25)47(29)39-38-27(20-22-42-39)24-10-2-6-17-34(24)49-38)44-41-45(32)30-14-4-5-15-31(30)46(41)33-16-7-11-26-28-12-8-21-43-40(28)48-37(26)33/h1-22H
InChIKeyRWLMXUSEVYRYCG-UHFFFAOYSA-N
MW646.74 g/mol
LogP10.59
Rot. Bonds2

About 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine

8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 155082072) has the molecular formula C41H22N6OS and a molecular weight of 646.74 g/mol. Its IUPAC name is 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID155082072
Molecular FormulaC41H22N6OS
Molecular Weight646.74 g/mol
Exact Mass646.16
IUPAC Name8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4ccc5c(nc6n(-c7cccc8c7oc7ncccc78)c7ccccc7n56)c43)nccc12
InChIInChI=1S/C41H22N6OS/c1-3-13-29-23(9-1)25-18-19-32-35(36(25)47(29)39-38-27(20-22-42-39)24-10-2-6-17-34(24)49-38)44-41-45(32)30-14-4-5-15-31(30)46(41)33-16-7-11-26-28-12-8-21-43-40(28)48-37(26)33/h1-22H
InChIKeyRWLMXUSEVYRYCG-UHFFFAOYSA-N
XLogP10.59
TPSA66.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine (CID 155082072) is 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine is c1ccc2c(c1)sc1c(-n3c4ccccc4c4ccc5c(nc6n(-c7cccc8c7oc7ncccc78)c7ccccc7n56)c43)nccc12.
What is the InChIKey of 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is RWLMXUSEVYRYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N6OS/c1-3-13-29-23(9-1)25-18-19-32-35(36(25)47(29)39-38-27(20-22-42-39)24-10-2-6-17-34(24)49-38)44-41-45(32)30-14-4-5-15-31(30)46(41)33-16-7-11-26-28-12-8-21-43-40(28)48-37(26)33/h1-22H.
What are the key properties of 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine?
8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 646.74 g/mol, XLogP of 10.59, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-([1]benzothiolo[2,3-c]pyridin-1-yl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 155082072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).