(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine

C37H43N3S4 — CID 157191931

IUPAC(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(/C)N(CC)CC)c1ccc(-c2ccc(-c3ccc(-c4ccc(CC(CC)CCCC)s4)s3)c3nsnc23)s1
InChIInChI=1S/C37H43N3S4/c1-7-12-13-26(8-2)24-28-16-19-34(41-28)35-23-22-33(43-35)30-18-17-29(36-37(30)39-44-38-36)32-21-20-31(42-32)27(9-3)15-14-25(6)40(10-4)11-5/h9,14-23,26H,3,7-8,10-13,24H2,1-2,4-6H3/b25-14+,27-15+
InChIKeyHRKOUSVZICMJJV-GTJUSSHHSA-N
MW658.04 g/mol
LogP12.45
Rot. Bonds15

About (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine

(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine (PubChem CID 157191931) has the molecular formula C37H43N3S4 and a molecular weight of 658.04 g/mol. Its IUPAC name is (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine
PubChem CID157191931
Molecular FormulaC37H43N3S4
Molecular Weight658.04 g/mol
Exact Mass657.23
IUPAC Name(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(/C)N(CC)CC)c1ccc(-c2ccc(-c3ccc(-c4ccc(CC(CC)CCCC)s4)s3)c3nsnc23)s1
InChIInChI=1S/C37H43N3S4/c1-7-12-13-26(8-2)24-28-16-19-34(41-28)35-23-22-33(43-35)30-18-17-29(36-37(30)39-44-38-36)32-21-20-31(42-32)27(9-3)15-14-25(6)40(10-4)11-5/h9,14-23,26H,3,7-8,10-13,24H2,1-2,4-6H3/b25-14+,27-15+
InChIKeyHRKOUSVZICMJJV-GTJUSSHHSA-N
XLogP12.45
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.04
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine (CID 157191931) is (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine is C=C/C(=C\C=C(/C)N(CC)CC)c1ccc(-c2ccc(-c3ccc(-c4ccc(CC(CC)CCCC)s4)s3)c3nsnc23)s1.
What is the InChIKey of (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine?
The InChIKey is HRKOUSVZICMJJV-GTJUSSHHSA-N. The full InChI is InChI=1S/C37H43N3S4/c1-7-12-13-26(8-2)24-28-16-19-34(41-28)35-23-22-33(43-35)30-18-17-29(36-37(30)39-44-38-36)32-21-20-31(42-32)27(9-3)15-14-25(6)40(10-4)11-5/h9,14-23,26H,3,7-8,10-13,24H2,1-2,4-6H3/b25-14+,27-15+.
What are the key properties of (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine?
(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine has a molecular weight of 658.04 g/mol, XLogP of 12.45, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 157191931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).