(Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile

C30H27NO2S4 — CID 70653260

IUPAC(Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCCOc1c2cc(-c3ccc(/C=C(/C)C#N)s3)sc2c(OCC)c2cc(-c3ccc(C=C(C)C)s3)sc12
InChIInChI=1S/C30H27NO2S4/c1-6-32-27-21-14-25(23-10-8-19(34-23)12-17(3)4)36-29(21)28(33-7-2)22-15-26(37-30(22)27)24-11-9-20(35-24)13-18(5)16-31/h8-15H,6-7H2,1-5H3/b18-13-
InChIKeyPVKRVFKOLCBYSY-AQTBWJFISA-N
MW561.82 g/mol
LogP10.72
Rot. Bonds8

About (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile

(Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 70653260) has the molecular formula C30H27NO2S4 and a molecular weight of 561.82 g/mol. Its IUPAC name is (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
PubChem CID70653260
Molecular FormulaC30H27NO2S4
Molecular Weight561.82 g/mol
Exact Mass561.09
IUPAC Name(Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCCOc1c2cc(-c3ccc(/C=C(/C)C#N)s3)sc2c(OCC)c2cc(-c3ccc(C=C(C)C)s3)sc12
InChIInChI=1S/C30H27NO2S4/c1-6-32-27-21-14-25(23-10-8-19(34-23)12-17(3)4)36-29(21)28(33-7-2)22-15-26(37-30(22)27)24-11-9-20(35-24)13-18(5)16-31/h8-15H,6-7H2,1-5H3/b18-13-
InChIKeyPVKRVFKOLCBYSY-AQTBWJFISA-N
XLogP10.72
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.82
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 70653260) is (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is CCOc1c2cc(-c3ccc(/C=C(/C)C#N)s3)sc2c(OCC)c2cc(-c3ccc(C=C(C)C)s3)sc12.
What is the InChIKey of (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The InChIKey is PVKRVFKOLCBYSY-AQTBWJFISA-N. The full InChI is InChI=1S/C30H27NO2S4/c1-6-32-27-21-14-25(23-10-8-19(34-23)12-17(3)4)36-29(21)28(33-7-2)22-15-26(37-30(22)27)24-11-9-20(35-24)13-18(5)16-31/h8-15H,6-7H2,1-5H3/b18-13-.
What are the key properties of (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
(Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 561.82 g/mol, XLogP of 10.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 70653260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).