5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane

C38H39N5O2S5 — CID 144627476

IUPAC5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane
SMILESCC.[H]/N=C1/C(c2ccc(CCCCCC)s2)=CC=C(c2ccc(-c3ccc(-c4cc5c(s4)C(=O)N(CCCC)C5=O)c4nsnc34)s2)/C1=N/S
InChIInChI=1S/C36H33N5O2S5.C2H6/c1-3-5-7-8-9-20-10-15-26(45-20)21-11-12-22(31(38-44)30(21)37)27-16-17-28(46-27)23-13-14-24(33-32(23)39-48-40-33)29-19-25-34(47-29)36(43)41(35(25)42)18-6-4-2;1-2/h10-17,19,37,44H,3-9,18H2,1-2H3;1-2H3/b37-30-,38-31-;
InChIKeyBQKOBMLMBCEHNM-VPTABKELSA-N
MW758.10 g/mol
LogP11.54
Rot. Bonds12

About 5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane

5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane (PubChem CID 144627476) has the molecular formula C38H39N5O2S5 and a molecular weight of 758.10 g/mol. Its IUPAC name is 5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane.

Molecular Properties

Compound Name5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane
PubChem CID144627476
Molecular FormulaC38H39N5O2S5
Molecular Weight758.10 g/mol
Exact Mass757.17
IUPAC Name5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane
SMILESCC.[H]/N=C1/C(c2ccc(CCCCCC)s2)=CC=C(c2ccc(-c3ccc(-c4cc5c(s4)C(=O)N(CCCC)C5=O)c4nsnc34)s2)/C1=N/S
InChIInChI=1S/C36H33N5O2S5.C2H6/c1-3-5-7-8-9-20-10-15-26(45-20)21-11-12-22(31(38-44)30(21)37)27-16-17-28(46-27)23-13-14-24(33-32(23)39-48-40-33)29-19-25-34(47-29)36(43)41(35(25)42)18-6-4-2;1-2/h10-17,19,37,44H,3-9,18H2,1-2H3;1-2H3/b37-30-,38-31-;
InChIKeyBQKOBMLMBCEHNM-VPTABKELSA-N
XLogP11.54
TPSA99.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.10
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane?
The IUPAC name of 5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane (CID 144627476) is 5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane.
What is the SMILES notation for 5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane?
The canonical SMILES for 5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane is CC.[H]/N=C1/C(c2ccc(CCCCCC)s2)=CC=C(c2ccc(-c3ccc(-c4cc5c(s4)C(=O)N(CCCC)C5=O)c4nsnc34)s2)/C1=N/S.
What is the InChIKey of 5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane?
The InChIKey is BQKOBMLMBCEHNM-VPTABKELSA-N. The full InChI is InChI=1S/C36H33N5O2S5.C2H6/c1-3-5-7-8-9-20-10-15-26(45-20)21-11-12-22(31(38-44)30(21)37)27-16-17-28(46-27)23-13-14-24(33-32(23)39-48-40-33)29-19-25-34(47-29)36(43)41(35(25)42)18-6-4-2;1-2/h10-17,19,37,44H,3-9,18H2,1-2H3;1-2H3/b37-30-,38-31-;.
What are the key properties of 5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane?
5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane has a molecular weight of 758.10 g/mol, XLogP of 11.54, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[7-[5-[(6Z)-4-(5-hexylthiophen-2-yl)-5-imino-6-sulfanyliminocyclohexa-1,3-dien-1-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione;ethane is sourced from PubChem (CID 144627476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).