6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

C34H18O2S4 — CID 58224222

IUPAC6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESCc1ccc2sc(-c3cc4c(=O)c5cc6c(cc5c4s3)c(=O)c3cc(-c4cc5cc(C)ccc5s4)sc36)cc2c1
InChIInChI=1S/C34H18O2S4/c1-15-3-5-25-17(7-15)9-27(37-25)29-13-23-31(35)19-12-22-20(11-21(19)33(23)39-29)32(36)24-14-30(40-34(22)24)28-10-18-8-16(2)4-6-26(18)38-28/h3-14H,1-2H3
InChIKeyAPMFYJWCZRRGKY-UHFFFAOYSA-N
MW586.78 g/mol
LogP10.40
Rot. Bonds2

About 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (PubChem CID 58224222) has the molecular formula C34H18O2S4 and a molecular weight of 586.78 g/mol. Its IUPAC name is 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.

Molecular Properties

Compound Name6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
PubChem CID58224222
Molecular FormulaC34H18O2S4
Molecular Weight586.78 g/mol
Exact Mass586.02
IUPAC Name6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESCc1ccc2sc(-c3cc4c(=O)c5cc6c(cc5c4s3)c(=O)c3cc(-c4cc5cc(C)ccc5s4)sc36)cc2c1
InChIInChI=1S/C34H18O2S4/c1-15-3-5-25-17(7-15)9-27(37-25)29-13-23-31(35)19-12-22-20(11-21(19)33(23)39-29)32(36)24-14-30(40-34(22)24)28-10-18-8-16(2)4-6-26(18)38-28/h3-14H,1-2H3
InChIKeyAPMFYJWCZRRGKY-UHFFFAOYSA-N
XLogP10.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione with MolForge

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Related Compounds

6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224410
6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224393
9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58224250
7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone
CID 18986998
3-(5-methyl-1-benzothiophen-2-yl)pyridine
CID 122397868
5-(5-methyl-1-benzothiophen-2-yl)pyridin-2-amine
CID 115113685
2,11-dimethyl-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 58224194
5-(5-methyl-1-benzothiophen-2-yl)-1,2-oxazol-4-amine
CID 115109627
6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224325
N,5-dimethyl-1-benzothiophen-2-amine
CID 142226168
N,N,5-trimethyl-1-benzothiophen-2-amine
CID 166120724
3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
CID 10385011

Frequently Asked Questions

What is the IUPAC name of 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The IUPAC name of 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (CID 58224222) is 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.
What is the SMILES notation for 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The canonical SMILES for 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is Cc1ccc2sc(-c3cc4c(=O)c5cc6c(cc5c4s3)c(=O)c3cc(-c4cc5cc(C)ccc5s4)sc36)cc2c1.
What is the InChIKey of 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The InChIKey is APMFYJWCZRRGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18O2S4/c1-15-3-5-25-17(7-15)9-27(37-25)29-13-23-31(35)19-12-22-20(11-21(19)33(23)39-29)32(36)24-14-30(40-34(22)24)28-10-18-8-16(2)4-6-26(18)38-28/h3-14H,1-2H3.
What are the key properties of 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione has a molecular weight of 586.78 g/mol, XLogP of 10.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is sourced from PubChem (CID 58224222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).