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

C25H15NS2 — CID 134472332

IUPAC15-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
SMILESCn1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C25H15NS2/c1-26-22-16(10-12-18-14-6-2-4-8-20(14)27-24(18)22)17-11-13-19-15-7-3-5-9-21(15)28-25(19)23(17)26/h2-13H,1H3
InChIKeyIDWGFUBGISUFDJ-UHFFFAOYSA-N
MW393.54 g/mol
LogP8.07
Rot. Bonds

About 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

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 (PubChem CID 134472332) has the molecular formula C25H15NS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID134472332
Molecular FormulaC25H15NS2
Molecular Weight393.54 g/mol
Exact Mass393.06
IUPAC Name15-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
SMILESCn1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C25H15NS2/c1-26-22-16(10-12-18-14-6-2-4-8-20(14)27-24(18)22)17-11-13-19-15-7-3-5-9-21(15)28-25(19)23(17)26/h2-13H,1H3
InChIKeyIDWGFUBGISUFDJ-UHFFFAOYSA-N
XLogP8.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
10-methyl-2-(10-methyl-[1]benzothiolo[3,2-b]indol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 118530651
12-iodo-[1]benzothiolo[2,3-a]carbazole
CID 126517535
15-ethyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242724
4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
CID 166464994
4-cyclohexyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027706
5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene
CID 163555895
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
3-methyl-24-thia-3-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 166026535
15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242745
15-decyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242711
15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242710

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 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?
The InChIKey is IDWGFUBGISUFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NS2/c1-26-22-16(10-12-18-14-6-2-4-8-20(14)27-24(18)22)17-11-13-19-15-7-3-5-9-21(15)28-25(19)23(17)26/h2-13H,1H3.
What are the key properties of 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?
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 has a molecular weight of 393.54 g/mol, XLogP of 8.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134472332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).