20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene

C27H15NOS — CID 123227167

IUPAC20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
SMILESc1ccc2c(c1)oc1cc3c(cc(-c4csc5ccccc45)c4ccncc43)cc12
InChIInChI=1S/C27H15NOS/c1-3-7-25-18(5-1)22-12-16-11-21(24-15-30-27-8-4-2-6-19(24)27)17-9-10-28-14-23(17)20(16)13-26(22)29-25/h1-15H
InChIKeyHEYONRRZYPQBTM-UHFFFAOYSA-N
MW401.49 g/mol
LogP8.17
Rot. Bonds1

About 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene

20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene (PubChem CID 123227167) has the molecular formula C27H15NOS and a molecular weight of 401.49 g/mol. Its IUPAC name is 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene.

Molecular Properties

Compound Name20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
PubChem CID123227167
Molecular FormulaC27H15NOS
Molecular Weight401.49 g/mol
Exact Mass401.09
IUPAC Name20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
SMILESc1ccc2c(c1)oc1cc3c(cc(-c4csc5ccccc45)c4ccncc43)cc12
InChIInChI=1S/C27H15NOS/c1-3-7-25-18(5-1)22-12-16-11-21(24-15-30-27-8-4-2-6-19(24)27)17-9-10-28-14-23(17)20(16)13-26(22)29-25/h1-15H
InChIKeyHEYONRRZYPQBTM-UHFFFAOYSA-N
XLogP8.17
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
The IUPAC name of 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene (CID 123227167) is 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene.
What is the SMILES notation for 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
The canonical SMILES for 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene is c1ccc2c(c1)oc1cc3c(cc(-c4csc5ccccc45)c4ccncc43)cc12.
What is the InChIKey of 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
The InChIKey is HEYONRRZYPQBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NOS/c1-3-7-25-18(5-1)22-12-16-11-21(24-15-30-27-8-4-2-6-19(24)27)17-9-10-28-14-23(17)20(16)13-26(22)29-25/h1-15H.
What are the key properties of 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene has a molecular weight of 401.49 g/mol, XLogP of 8.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(1-benzothiophen-3-yl)-10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene is sourced from PubChem (CID 123227167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).