2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one

C44H69NO3S4 — CID 139318480

IUPAC2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one
SMILESCCCCCCCCc1cc(-c2sc(C(C)(C)CCCC)c3c2C(=O)N(C)S3(=O)=O)sc1-c1sc(C(C)(C)CCCC)cc1CCCCCCCC
InChIInChI=1S/C44H69NO3S4/c1-10-14-18-20-22-24-26-32-30-34(39-36-40(52(47,48)45(9)42(36)46)41(51-39)44(7,8)29-17-13-4)49-37(32)38-33(27-25-23-21-19-15-11-2)31-35(50-38)43(5,6)28-16-12-3/h30-31H,10-29H2,1-9H3
InChIKeyNAJHBQMEHQTVRZ-UHFFFAOYSA-N
MW788.31 g/mol
LogP14.72
Rot. Bonds24

About 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one

2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one (PubChem CID 139318480) has the molecular formula C44H69NO3S4 and a molecular weight of 788.31 g/mol. Its IUPAC name is 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one.

Molecular Properties

Compound Name2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one
PubChem CID139318480
Molecular FormulaC44H69NO3S4
Molecular Weight788.31 g/mol
Exact Mass787.42
IUPAC Name2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one
SMILESCCCCCCCCc1cc(-c2sc(C(C)(C)CCCC)c3c2C(=O)N(C)S3(=O)=O)sc1-c1sc(C(C)(C)CCCC)cc1CCCCCCCC
InChIInChI=1S/C44H69NO3S4/c1-10-14-18-20-22-24-26-32-30-34(39-36-40(52(47,48)45(9)42(36)46)41(51-39)44(7,8)29-17-13-4)49-37(32)38-33(27-25-23-21-19-15-11-2)31-35(50-38)43(5,6)28-16-12-3/h30-31H,10-29H2,1-9H3
InChIKeyNAJHBQMEHQTVRZ-UHFFFAOYSA-N
XLogP14.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.31
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91174048
2-[5-(2-aminopropan-2-yl)-4-hexylthiophen-2-yl]propan-2-amine
CID 163800543
1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione
CID 130316441
ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
CID 171591072
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
4-[4-dodecyl-5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-1-methylthieno[3,4-c]thiophene-3,6-dione
CID 130313583
3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
CID 10818171
3-octyl-2-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 102479833
3-dodecyl-2-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-dodecylthiophen-2-yl)thiophene
CID 135005734
1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098298
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one?
The IUPAC name of 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one (CID 139318480) is 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one.
What is the SMILES notation for 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one?
The canonical SMILES for 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one is CCCCCCCCc1cc(-c2sc(C(C)(C)CCCC)c3c2C(=O)N(C)S3(=O)=O)sc1-c1sc(C(C)(C)CCCC)cc1CCCCCCCC.
What is the InChIKey of 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one?
The InChIKey is NAJHBQMEHQTVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69NO3S4/c1-10-14-18-20-22-24-26-32-30-34(39-36-40(52(47,48)45(9)42(36)46)41(51-39)44(7,8)29-17-13-4)49-37(32)38-33(27-25-23-21-19-15-11-2)31-35(50-38)43(5,6)28-16-12-3/h30-31H,10-29H2,1-9H3.
What are the key properties of 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one?
2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one has a molecular weight of 788.31 g/mol, XLogP of 14.72, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylhexan-2-yl)-4-[5-[5-(2-methylhexan-2-yl)-3-octylthiophen-2-yl]-4-octylthiophen-2-yl]-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one is sourced from PubChem (CID 139318480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).