2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile

C31H30N4O2S3 — CID 143642280

IUPAC2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile
SMILESCCCCOCC1(COCCCC)Cc2c(/c(=c3/ccc(=C(C#N)C#N)s3)s/c2=c2\ccc(=C(C#N)C#N)s2)C1
InChIInChI=1S/C31H30N4O2S3/c1-3-5-11-36-19-31(20-37-12-6-4-2)13-23-24(14-31)30(28-10-8-26(39-28)22(17-34)18-35)40-29(23)27-9-7-25(38-27)21(15-32)16-33/h7-10H,3-6,11-14,19-20H2,1-2H3/b29-27+,30-28+
InChIKeyMYUDVBKOLHGYGB-QAVVBOBSSA-N
MW586.81 g/mol
LogP5.56
Rot. Bonds10

About 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile

2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile (PubChem CID 143642280) has the molecular formula C31H30N4O2S3 and a molecular weight of 586.81 g/mol. Its IUPAC name is 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile
PubChem CID143642280
Molecular FormulaC31H30N4O2S3
Molecular Weight586.81 g/mol
Exact Mass586.15
IUPAC Name2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile
SMILESCCCCOCC1(COCCCC)Cc2c(/c(=c3/ccc(=C(C#N)C#N)s3)s/c2=c2\ccc(=C(C#N)C#N)s2)C1
InChIInChI=1S/C31H30N4O2S3/c1-3-5-11-36-19-31(20-37-12-6-4-2)13-23-24(14-31)30(28-10-8-26(39-28)22(17-34)18-35)40-29(23)27-9-7-25(38-27)21(15-32)16-33/h7-10H,3-6,11-14,19-20H2,1-2H3/b29-27+,30-28+
InChIKeyMYUDVBKOLHGYGB-QAVVBOBSSA-N
XLogP5.56
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile 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 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile (CID 143642280) is 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile is CCCCOCC1(COCCCC)Cc2c(/c(=c3/ccc(=C(C#N)C#N)s3)s/c2=c2\ccc(=C(C#N)C#N)s2)C1.
What is the InChIKey of 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile?
The InChIKey is MYUDVBKOLHGYGB-QAVVBOBSSA-N. The full InChI is InChI=1S/C31H30N4O2S3/c1-3-5-11-36-19-31(20-37-12-6-4-2)13-23-24(14-31)30(28-10-8-26(39-28)22(17-34)18-35)40-29(23)27-9-7-25(38-27)21(15-32)16-33/h7-10H,3-6,11-14,19-20H2,1-2H3/b29-27+,30-28+.
What are the key properties of 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile?
2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile has a molecular weight of 586.81 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 143642280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).