2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate

C38H42N4O4S3 — CID 132515964

IUPAC2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)OCC(CC)CCCC)s3)c3nsnc23)s1
InChIInChI=1S/C38H42N4O4S3/c1-5-9-11-25(7-3)23-45-37(43)27(21-39)19-29-13-17-33(47-29)31-15-16-32(36-35(31)41-49-42-36)34-18-14-30(48-34)20-28(22-40)38(44)46-24-26(8-4)12-10-6-2/h13-20,25-26H,5-12,23-24H2,1-4H3/b27-19+,28-20+
InChIKeyMFKRNNYJLJPBAU-MKYUKRCKSA-N
MW714.98 g/mol
LogP10.48
Rot. Bonds18

About 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate

2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate (PubChem CID 132515964) has the molecular formula C38H42N4O4S3 and a molecular weight of 714.98 g/mol. Its IUPAC name is 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate
PubChem CID132515964
Molecular FormulaC38H42N4O4S3
Molecular Weight714.98 g/mol
Exact Mass714.24
IUPAC Name2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)OCC(CC)CCCC)s3)c3nsnc23)s1
InChIInChI=1S/C38H42N4O4S3/c1-5-9-11-25(7-3)23-45-37(43)27(21-39)19-29-13-17-33(47-29)31-15-16-32(36-35(31)41-49-42-36)34-18-14-30(48-34)20-28(22-40)38(44)46-24-26(8-4)12-10-6-2/h13-20,25-26H,5-12,23-24H2,1-4H3/b27-19+,28-20+
InChIKeyMFKRNNYJLJPBAU-MKYUKRCKSA-N
XLogP10.48
TPSA125.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.98
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate with MolForge

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Related Compounds

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CID 90162953
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(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid
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CID 123960082
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CID 102189399
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CID 102359154
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CID 164934077
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate (CID 132515964) is 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate is CCCCC(CC)COC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)OCC(CC)CCCC)s3)c3nsnc23)s1.
What is the InChIKey of 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate?
The InChIKey is MFKRNNYJLJPBAU-MKYUKRCKSA-N. The full InChI is InChI=1S/C38H42N4O4S3/c1-5-9-11-25(7-3)23-45-37(43)27(21-39)19-29-13-17-33(47-29)31-15-16-32(36-35(31)41-49-42-36)34-18-14-30(48-34)20-28(22-40)38(44)46-24-26(8-4)12-10-6-2/h13-20,25-26H,5-12,23-24H2,1-4H3/b27-19+,28-20+.
What are the key properties of 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate?
2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate has a molecular weight of 714.98 g/mol, XLogP of 10.48, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 132515964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).