2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one

C35H26O3S6 — CID 170227369

IUPAC2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one
SMILESCC1(C)Oc2cc(-c3cc4c(s3)-c3sccc3C(=O)C4(C)C)sc2-c2sc(-c3cc4c(s3)-c3sccc3C(=O)C4(C)C)cc21
InChIInChI=1S/C35H26O3S6/c1-33(2)17-11-21(41-27(17)25-15(31(33)36)7-9-39-25)23-13-19-29(43-23)30-20(38-35(19,5)6)14-24(44-30)22-12-18-28(42-22)26-16(8-10-40-26)32(37)34(18,3)4/h7-14H,1-6H3
InChIKeyMAHNCNYPMBPQBM-UHFFFAOYSA-N
MW686.99 g/mol
LogP11.97
Rot. Bonds2

About 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one

2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one (PubChem CID 170227369) has the molecular formula C35H26O3S6 and a molecular weight of 686.99 g/mol. Its IUPAC name is 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one.

Molecular Properties

Compound Name2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one
PubChem CID170227369
Molecular FormulaC35H26O3S6
Molecular Weight686.99 g/mol
Exact Mass686.02
IUPAC Name2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one
SMILESCC1(C)Oc2cc(-c3cc4c(s3)-c3sccc3C(=O)C4(C)C)sc2-c2sc(-c3cc4c(s3)-c3sccc3C(=O)C4(C)C)cc21
InChIInChI=1S/C35H26O3S6/c1-33(2)17-11-21(41-27(17)25-15(31(33)36)7-9-39-25)23-13-19-29(43-23)30-20(38-35(19,5)6)14-24(44-30)22-12-18-28(42-22)26-16(8-10-40-26)32(37)34(18,3)4/h7-14H,1-6H3
InChIKeyMAHNCNYPMBPQBM-UHFFFAOYSA-N
XLogP11.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one?
The IUPAC name of 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one (CID 170227369) is 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one.
What is the SMILES notation for 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one?
The canonical SMILES for 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one is CC1(C)Oc2cc(-c3cc4c(s3)-c3sccc3C(=O)C4(C)C)sc2-c2sc(-c3cc4c(s3)-c3sccc3C(=O)C4(C)C)cc21.
What is the InChIKey of 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one?
The InChIKey is MAHNCNYPMBPQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O3S6/c1-33(2)17-11-21(41-27(17)25-15(31(33)36)7-9-39-25)23-13-19-29(43-23)30-20(38-35(19,5)6)14-24(44-30)22-12-18-28(42-22)26-16(8-10-40-26)32(37)34(18,3)4/h7-14H,1-6H3.
What are the key properties of 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one?
2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one has a molecular weight of 686.99 g/mol, XLogP of 11.97, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one is sourced from PubChem (CID 170227369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).