13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C20H13NS2 — CID 164777383

IUPAC13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCc1csc(-c2nccc3c2sc2ccc4ccccc4c23)c1
InChIInChI=1S/C20H13NS2/c1-12-10-17(22-11-12)19-20-15(8-9-21-19)18-14-5-3-2-4-13(14)6-7-16(18)23-20/h2-11H,1H3
InChIKeyOJAXJDCJRJWXNW-UHFFFAOYSA-N
MW331.47 g/mol
LogP6.64
Rot. Bonds1

About 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 164777383) has the molecular formula C20H13NS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID164777383
Molecular FormulaC20H13NS2
Molecular Weight331.47 g/mol
Exact Mass331.05
IUPAC Name13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCc1csc(-c2nccc3c2sc2ccc4ccccc4c23)c1
InChIInChI=1S/C20H13NS2/c1-12-10-17(22-11-12)19-20-15(8-9-21-19)18-14-5-3-2-4-13(14)6-7-16(18)23-20/h2-11H,1H3
InChIKeyOJAXJDCJRJWXNW-UHFFFAOYSA-N
XLogP6.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.47
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Related Compounds

5,13-diphenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 166815616
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
1-naphthalen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 176651602
21-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 139469544
8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole
CID 139338722
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline
CID 171057150
naphtho[2,1-b][1]benzothiole-8,9-diamine
CID 138493784
1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 168745873
2-methylbenzo[e][1]benzothiole
CID 13101461
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590

Frequently Asked Questions

What is the IUPAC name of 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 164777383) is 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is Cc1csc(-c2nccc3c2sc2ccc4ccccc4c23)c1.
What is the InChIKey of 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is OJAXJDCJRJWXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NS2/c1-12-10-17(22-11-12)19-20-15(8-9-21-19)18-14-5-3-2-4-13(14)6-7-16(18)23-20/h2-11H,1H3.
What are the key properties of 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 331.47 g/mol, XLogP of 6.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methylthiophen-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 164777383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).