19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene

C37H20N2OS — CID 135232324

IUPAC19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
SMILESc1ccc2c(c1)oc1c3ccc4c5ccccc5n(-c5cncc6c5sc5ccccc56)c4c3c3ccccc3c21
InChIInChI=1S/C37H20N2OS/c1-2-12-24-23(11-1)33-27(36-34(24)26-13-4-7-15-31(26)40-36)18-17-25-21-9-3-6-14-29(21)39(35(25)33)30-20-38-19-28-22-10-5-8-16-32(22)41-37(28)30/h1-20H
InChIKeyXRTJRZGJAGADOL-UHFFFAOYSA-N
MW540.65 g/mol
LogP10.75
Rot. Bonds1

About 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene

19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 135232324) has the molecular formula C37H20N2OS and a molecular weight of 540.65 g/mol. Its IUPAC name is 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
PubChem CID135232324
Molecular FormulaC37H20N2OS
Molecular Weight540.65 g/mol
Exact Mass540.13
IUPAC Name19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
SMILESc1ccc2c(c1)oc1c3ccc4c5ccccc5n(-c5cncc6c5sc5ccccc56)c4c3c3ccccc3c21
InChIInChI=1S/C37H20N2OS/c1-2-12-24-23(11-1)33-27(36-34(24)26-13-4-7-15-31(26)40-36)18-17-25-21-9-3-6-14-29(21)39(35(25)33)30-20-38-19-28-22-10-5-8-16-32(22)41-37(28)30/h1-20H
InChIKeyXRTJRZGJAGADOL-UHFFFAOYSA-N
XLogP10.75
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?
The IUPAC name of 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene (CID 135232324) is 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene is c1ccc2c(c1)oc1c3ccc4c5ccccc5n(-c5cncc6c5sc5ccccc56)c4c3c3ccccc3c21.
What is the InChIKey of 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?
The InChIKey is XRTJRZGJAGADOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N2OS/c1-2-12-24-23(11-1)33-27(36-34(24)26-13-4-7-15-31(26)40-36)18-17-25-21-9-3-6-14-29(21)39(35(25)33)30-20-38-19-28-22-10-5-8-16-32(22)41-37(28)30/h1-20H.
What are the key properties of 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene?
19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene has a molecular weight of 540.65 g/mol, XLogP of 10.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-([1]benzothiolo[3,2-c]pyridin-4-yl)-3-oxa-19-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 135232324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).