7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

C23H14S3 — CID 134299494

IUPAC7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESCc1ccc2sc3c4cc5cc(-c6cccs6)ccc5cc4sc3c2c1
InChIInChI=1S/C23H14S3/c1-13-4-7-20-17(9-13)22-23(25-20)18-11-16-10-15(19-3-2-8-24-19)6-5-14(16)12-21(18)26-22/h2-12H,1H3
InChIKeyJWFVCORGIYFPSF-UHFFFAOYSA-N
MW386.57 g/mol
LogP8.46
Rot. Bonds1

About 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (PubChem CID 134299494) has the molecular formula C23H14S3 and a molecular weight of 386.57 g/mol. Its IUPAC name is 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.

Molecular Properties

Compound Name7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
PubChem CID134299494
Molecular FormulaC23H14S3
Molecular Weight386.57 g/mol
Exact Mass386.03
IUPAC Name7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESCc1ccc2sc3c4cc5cc(-c6cccs6)ccc5cc4sc3c2c1
InChIInChI=1S/C23H14S3/c1-13-4-7-20-17(9-13)22-23(25-20)18-11-16-10-15(19-3-2-8-24-19)6-5-14(16)12-21(18)26-22/h2-12H,1H3
InChIKeyJWFVCORGIYFPSF-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The IUPAC name of 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (CID 134299494) is 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.
What is the SMILES notation for 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The canonical SMILES for 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is Cc1ccc2sc3c4cc5cc(-c6cccs6)ccc5cc4sc3c2c1.
What is the InChIKey of 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The InChIKey is JWFVCORGIYFPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14S3/c1-13-4-7-20-17(9-13)22-23(25-20)18-11-16-10-15(19-3-2-8-24-19)6-5-14(16)12-21(18)26-22/h2-12H,1H3.
What are the key properties of 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene has a molecular weight of 386.57 g/mol, XLogP of 8.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-17-thiophen-2-yl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is sourced from PubChem (CID 134299494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).