1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone

C34H26OS4 — CID 122576725

IUPAC1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc2c(C)sc(-c3cc4c(-c5ccc(C)cc5)c(-c5ccc(C)cc5)c5cc(C)sc5c4s3)c2s1
InChIInChI=1S/C34H26OS4/c1-17-6-10-22(11-7-17)29-25-14-19(3)36-32(25)33-26(30(29)23-12-8-18(2)9-13-23)16-28(39-33)34-31-24(21(5)37-34)15-27(38-31)20(4)35/h6-16H,1-5H3
InChIKeyNVLKUBFTINWGJN-UHFFFAOYSA-N
MW578.85 g/mol
LogP11.83
Rot. Bonds4

About 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone

1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone (PubChem CID 122576725) has the molecular formula C34H26OS4 and a molecular weight of 578.85 g/mol. Its IUPAC name is 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone
PubChem CID122576725
Molecular FormulaC34H26OS4
Molecular Weight578.85 g/mol
Exact Mass578.09
IUPAC Name1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc2c(C)sc(-c3cc4c(-c5ccc(C)cc5)c(-c5ccc(C)cc5)c5cc(C)sc5c4s3)c2s1
InChIInChI=1S/C34H26OS4/c1-17-6-10-22(11-7-17)29-25-14-19(3)36-32(25)33-26(30(29)23-12-8-18(2)9-13-23)16-28(39-33)34-31-24(21(5)37-34)15-27(38-31)20(4)35/h6-16H,1-5H3
InChIKeyNVLKUBFTINWGJN-UHFFFAOYSA-N
XLogP11.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone (CID 122576725) is 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone is CC(=O)c1cc2c(C)sc(-c3cc4c(-c5ccc(C)cc5)c(-c5ccc(C)cc5)c5cc(C)sc5c4s3)c2s1.
What is the InChIKey of 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone?
The InChIKey is NVLKUBFTINWGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26OS4/c1-17-6-10-22(11-7-17)29-25-14-19(3)36-32(25)33-26(30(29)23-12-8-18(2)9-13-23)16-28(39-33)34-31-24(21(5)37-34)15-27(38-31)20(4)35/h6-16H,1-5H3.
What are the key properties of 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone?
1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone has a molecular weight of 578.85 g/mol, XLogP of 11.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone is sourced from PubChem (CID 122576725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).