12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

C42H23N3OS — CID 134224645

IUPAC12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
SMILESc1ccc2cc(-c3nc(-n4c5cc6ccccc6cc5c5cc6c(cc54)oc4ccccc46)c4c(n3)sc3ccccc34)ccc2c1
InChIInChI=1S/C42H23N3OS/c1-2-10-25-19-28(18-17-24(25)9-1)40-43-41(39-30-14-6-8-16-38(30)47-42(39)44-40)45-34-21-27-12-4-3-11-26(27)20-31(34)32-22-33-29-13-5-7-15-36(29)46-37(33)23-35(32)45/h1-23H
InChIKeyOJMJPDXAOHLGSZ-UHFFFAOYSA-N
MW617.73 g/mol
LogP11.81
Rot. Bonds2

About 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (PubChem CID 134224645) has the molecular formula C42H23N3OS and a molecular weight of 617.73 g/mol. Its IUPAC name is 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
PubChem CID134224645
Molecular FormulaC42H23N3OS
Molecular Weight617.73 g/mol
Exact Mass617.16
IUPAC Name12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
SMILESc1ccc2cc(-c3nc(-n4c5cc6ccccc6cc5c5cc6c(cc54)oc4ccccc46)c4c(n3)sc3ccccc34)ccc2c1
InChIInChI=1S/C42H23N3OS/c1-2-10-25-19-28(18-17-24(25)9-1)40-43-41(39-30-14-6-8-16-38(30)47-42(39)44-40)45-34-21-27-12-4-3-11-26(27)20-31(34)32-22-33-29-13-5-7-15-36(29)46-37(33)23-35(32)45/h1-23H
InChIKeyOJMJPDXAOHLGSZ-UHFFFAOYSA-N
XLogP11.81
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?
The IUPAC name of 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (CID 134224645) is 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.
What is the SMILES notation for 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?
The canonical SMILES for 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is c1ccc2cc(-c3nc(-n4c5cc6ccccc6cc5c5cc6c(cc54)oc4ccccc46)c4c(n3)sc3ccccc34)ccc2c1.
What is the InChIKey of 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?
The InChIKey is OJMJPDXAOHLGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3OS/c1-2-10-25-19-28(18-17-24(25)9-1)40-43-41(39-30-14-6-8-16-38(30)47-42(39)44-40)45-34-21-27-12-4-3-11-26(27)20-31(34)32-22-33-29-13-5-7-15-36(29)46-37(33)23-35(32)45/h1-23H.
What are the key properties of 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?
12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene has a molecular weight of 617.73 g/mol, XLogP of 11.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is sourced from PubChem (CID 134224645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).