(Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile

C30H23N3OS — CID 170243466

IUPAC(Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C/C1=CC=C(c2ccc(-c3cc4sc(/C=C(/C)C#N)cc4o3)n2C2=CC=CCC=C2)C1
InChIInChI=1S/C30H23N3OS/c1-20(18-31)13-22-9-10-23(15-22)26-11-12-27(33(26)24-7-5-3-4-6-8-24)28-17-30-29(34-28)16-25(35-30)14-21(2)19-32/h3,5-14,16-17H,4,15H2,1-2H3/b20-13-,21-14-
InChIKeyRATZWNZZYHXQQF-NMGXZBPKSA-N
MW473.60 g/mol
LogP8.43
Rot. Bonds5

About (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile

(Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile (PubChem CID 170243466) has the molecular formula C30H23N3OS and a molecular weight of 473.60 g/mol. Its IUPAC name is (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile
PubChem CID170243466
Molecular FormulaC30H23N3OS
Molecular Weight473.60 g/mol
Exact Mass473.16
IUPAC Name(Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C/C1=CC=C(c2ccc(-c3cc4sc(/C=C(/C)C#N)cc4o3)n2C2=CC=CCC=C2)C1
InChIInChI=1S/C30H23N3OS/c1-20(18-31)13-22-9-10-23(15-22)26-11-12-27(33(26)24-7-5-3-4-6-8-24)28-17-30-29(34-28)16-25(35-30)14-21(2)19-32/h3,5-14,16-17H,4,15H2,1-2H3/b20-13-,21-14-
InChIKeyRATZWNZZYHXQQF-NMGXZBPKSA-N
XLogP8.43
TPSA65.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile (CID 170243466) is (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile is C/C(C#N)=C/C1=CC=C(c2ccc(-c3cc4sc(/C=C(/C)C#N)cc4o3)n2C2=CC=CCC=C2)C1.
What is the InChIKey of (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile?
The InChIKey is RATZWNZZYHXQQF-NMGXZBPKSA-N. The full InChI is InChI=1S/C30H23N3OS/c1-20(18-31)13-22-9-10-23(15-22)26-11-12-27(33(26)24-7-5-3-4-6-8-24)28-17-30-29(34-28)16-25(35-30)14-21(2)19-32/h3,5-14,16-17H,4,15H2,1-2H3/b20-13-,21-14-.
What are the key properties of (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile?
(Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile has a molecular weight of 473.60 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[5-[5-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]furan-2-yl]-1-cyclohepta-1,3,6-trien-1-ylpyrrol-2-yl]cyclopenta-1,3-dien-1-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 170243466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).