6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole

C38H47NO3S3 — CID 102313092

IUPAC6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole
SMILESCCCCC(CC)COc1cc(OC)cc(-c2ccc(-c3ccc(-c4nc5ccc(OCC(CC)CCCC)cc5s4)s3)s2)c1
InChIInChI=1S/C38H47NO3S3/c1-6-10-12-26(8-3)24-41-29-14-15-32-37(23-29)45-38(39-32)36-19-18-35(44-36)34-17-16-33(43-34)28-20-30(40-5)22-31(21-28)42-25-27(9-4)13-11-7-2/h14-23,26-27H,6-13,24-25H2,1-5H3
InChIKeyHKVMJBNTPBAKFF-UHFFFAOYSA-N
MW662.00 g/mol
LogP12.62
Rot. Bonds18

About 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole

6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole (PubChem CID 102313092) has the molecular formula C38H47NO3S3 and a molecular weight of 662.00 g/mol. Its IUPAC name is 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole
PubChem CID102313092
Molecular FormulaC38H47NO3S3
Molecular Weight662.00 g/mol
Exact Mass661.27
IUPAC Name6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole
SMILESCCCCC(CC)COc1cc(OC)cc(-c2ccc(-c3ccc(-c4nc5ccc(OCC(CC)CCCC)cc5s4)s3)s2)c1
InChIInChI=1S/C38H47NO3S3/c1-6-10-12-26(8-3)24-41-29-14-15-32-37(23-29)45-38(39-32)36-19-18-35(44-36)34-17-16-33(43-34)28-20-30(40-5)22-31(21-28)42-25-27(9-4)13-11-7-2/h14-23,26-27H,6-13,24-25H2,1-5H3
InChIKeyHKVMJBNTPBAKFF-UHFFFAOYSA-N
XLogP12.62
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.00
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole?
The IUPAC name of 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole (CID 102313092) is 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole?
The canonical SMILES for 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole is CCCCC(CC)COc1cc(OC)cc(-c2ccc(-c3ccc(-c4nc5ccc(OCC(CC)CCCC)cc5s4)s3)s2)c1.
What is the InChIKey of 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole?
The InChIKey is HKVMJBNTPBAKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47NO3S3/c1-6-10-12-26(8-3)24-41-29-14-15-32-37(23-29)45-38(39-32)36-19-18-35(44-36)34-17-16-33(43-34)28-20-30(40-5)22-31(21-28)42-25-27(9-4)13-11-7-2/h14-23,26-27H,6-13,24-25H2,1-5H3.
What are the key properties of 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole?
6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole has a molecular weight of 662.00 g/mol, XLogP of 12.62, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylhexoxy)-2-[5-[5-[3-(2-ethylhexoxy)-5-methoxyphenyl]thiophen-2-yl]thiophen-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 102313092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).