5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione

C36H31N5O2S5 — CID 90175800

IUPAC5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c(s5)C(=O)N(CCCC)C6=O)c5nsnc45)s3)c3nsnc23)s1
InChIInChI=1S/C36H31N5O2S5/c1-3-5-7-8-9-20-10-15-26(44-20)21-11-12-22(31-30(21)37-47-38-31)27-16-17-28(45-27)23-13-14-24(33-32(23)39-48-40-33)29-19-25-34(46-29)36(43)41(35(25)42)18-6-4-2/h10-17,19H,3-9,18H2,1-2H3
InChIKeyAATIEJFQHPPQMQ-UHFFFAOYSA-N
MW726.01 g/mol
LogP11.07
Rot. Bonds12

About 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione

5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione (PubChem CID 90175800) has the molecular formula C36H31N5O2S5 and a molecular weight of 726.01 g/mol. Its IUPAC name is 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione
PubChem CID90175800
Molecular FormulaC36H31N5O2S5
Molecular Weight726.01 g/mol
Exact Mass725.11
IUPAC Name5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c(s5)C(=O)N(CCCC)C6=O)c5nsnc45)s3)c3nsnc23)s1
InChIInChI=1S/C36H31N5O2S5/c1-3-5-7-8-9-20-10-15-26(44-20)21-11-12-22(31-30(21)37-47-38-31)27-16-17-28(45-27)23-13-14-24(33-32(23)39-48-40-33)29-19-25-34(46-29)36(43)41(35(25)42)18-6-4-2/h10-17,19H,3-9,18H2,1-2H3
InChIKeyAATIEJFQHPPQMQ-UHFFFAOYSA-N
XLogP11.07
TPSA88.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.01
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione with MolForge

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Related Compounds

4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
CID 102360094
2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane
CID 102290161
5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
CID 102447564
5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
CID 102204376
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377
7-[5-[5-(5-butylthiophen-2-yl)-1-methylpyrrol-2-yl]thiophen-2-yl]-4-[5-[1-methyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 163721558
5-butyl-2-ethylthieno[2,3-c]pyrrole-4,6-dione
CID 123154585
5-[5-[3,5-bis[5-[4,5-bis(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(5-hexylthiophen-2-yl)thiophene
CID 101383474
2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59629062
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione?
The IUPAC name of 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione (CID 90175800) is 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c(s5)C(=O)N(CCCC)C6=O)c5nsnc45)s3)c3nsnc23)s1.
What is the InChIKey of 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione?
The InChIKey is AATIEJFQHPPQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O2S5/c1-3-5-7-8-9-20-10-15-26(44-20)21-11-12-22(31-30(21)37-47-38-31)27-16-17-28(45-27)23-13-14-24(33-32(23)39-48-40-33)29-19-25-34(46-29)36(43)41(35(25)42)18-6-4-2/h10-17,19H,3-9,18H2,1-2H3.
What are the key properties of 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione?
5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 726.01 g/mol, XLogP of 11.07, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 90175800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).