10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one

C20H10N2OS2 — CID 156870697

IUPAC10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one
SMILESO=c1c2ccccc2sc2nc3cc4sc5ccccc5c4cc3n12
InChIInChI=1S/C20H10N2OS2/c23-19-12-6-2-4-8-17(12)25-20-21-14-10-18-13(9-15(14)22(19)20)11-5-1-3-7-16(11)24-18/h1-10H
InChIKeyCOIACMMYBDQCBZ-UHFFFAOYSA-N
MW358.45 g/mol
LogP5.43
Rot. Bonds

About 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one

10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one (PubChem CID 156870697) has the molecular formula C20H10N2OS2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one.

Molecular Properties

Compound Name10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one
PubChem CID156870697
Molecular FormulaC20H10N2OS2
Molecular Weight358.45 g/mol
Exact Mass358.02
IUPAC Name10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one
SMILESO=c1c2ccccc2sc2nc3cc4sc5ccccc5c4cc3n12
InChIInChI=1S/C20H10N2OS2/c23-19-12-6-2-4-8-17(12)25-20-21-14-10-18-13(9-15(14)22(19)20)11-5-1-3-7-16(11)24-18/h1-10H
InChIKeyCOIACMMYBDQCBZ-UHFFFAOYSA-N
XLogP5.43
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one with MolForge

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Related Compounds

10-oxa-22-thia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),4,6,8,11,14,16,18,20,23-decaen-3-one
CID 156870731
18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one
CID 166781928
3-chlorobenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723176
3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one
CID 156870576
2-chloro-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 15134484
12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile
CID 5303894
3-dibenzofuran-2-ylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723051
6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one
CID 168742049
8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane
CID 162723089
3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one
CID 168742092
2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394893
9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723206

Frequently Asked Questions

What is the IUPAC name of 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one?
The IUPAC name of 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one (CID 156870697) is 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one.
What is the SMILES notation for 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one?
The canonical SMILES for 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one is O=c1c2ccccc2sc2nc3cc4sc5ccccc5c4cc3n12.
What is the InChIKey of 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one?
The InChIKey is COIACMMYBDQCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2OS2/c23-19-12-6-2-4-8-17(12)25-20-21-14-10-18-13(9-15(14)22(19)20)11-5-1-3-7-16(11)24-18/h1-10H.
What are the key properties of 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one?
10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one has a molecular weight of 358.45 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one is sourced from PubChem (CID 156870697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).