11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one

C18H11NOS2 — CID 11716756

IUPAC11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
SMILESCn1c(=O)c2sc3ccccc3c2c2c3ccccc3sc21
InChIInChI=1S/C18H11NOS2/c1-19-17(20)16-14(10-6-2-4-8-12(10)21-16)15-11-7-3-5-9-13(11)22-18(15)19/h2-9H,1H3
InChIKeyJFXLKQUFEDDHBD-UHFFFAOYSA-N
MW321.43 g/mol
LogP5.12
Rot. Bonds

About 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one

11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one (PubChem CID 11716756) has the molecular formula C18H11NOS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one.

Molecular Properties

Compound Name11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
PubChem CID11716756
Molecular FormulaC18H11NOS2
Molecular Weight321.43 g/mol
Exact Mass321.03
IUPAC Name11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
SMILESCn1c(=O)c2sc3ccccc3c2c2c3ccccc3sc21
InChIInChI=1S/C18H11NOS2/c1-19-17(20)16-14(10-6-2-4-8-12(10)21-16)15-11-7-3-5-9-13(11)22-18(15)19/h2-9H,1H3
InChIKeyJFXLKQUFEDDHBD-UHFFFAOYSA-N
XLogP5.12
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one with MolForge

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Related Compounds

1,2,3-trimethyl-[1]benzothiolo[2,3-b]pyrrole
CID 158099363
11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
CID 11676281
10-methyl-2-oxo-20-thia-3,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaene-12-carbonitrile
CID 2321400
15-methyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 134472332
1-methyldibenzothiophene
CID 23839
3-methyl-[1]benzothiolo[2,3-b]pyrrole
CID 13088474
1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid
CID 10825168
1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone
CID 15915012
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
1-methyl-[1]benzothiolo[3,2-b]pyrrole-2,3-dione
CID 123178524
36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene
CID 118634505
[1]benzothiolo[2,3-b][1]benzothiole
CID 683562

Frequently Asked Questions

What is the IUPAC name of 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one?
The IUPAC name of 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one (CID 11716756) is 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one.
What is the SMILES notation for 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one?
The canonical SMILES for 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one is Cn1c(=O)c2sc3ccccc3c2c2c3ccccc3sc21.
What is the InChIKey of 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one?
The InChIKey is JFXLKQUFEDDHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NOS2/c1-19-17(20)16-14(10-6-2-4-8-12(10)21-16)15-11-7-3-5-9-13(11)22-18(15)19/h2-9H,1H3.
What are the key properties of 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one?
11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one has a molecular weight of 321.43 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one is sourced from PubChem (CID 11716756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).