2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile

C27H22N4S2 — CID 163607986

IUPAC2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCCn1c(-c2ccc(/C=C/C=C(C#N)C#N)s2)ccc1-c1ccc(/C=C/C=C(/C)C#N)s1
InChIInChI=1S/C27H22N4S2/c1-3-16-31-24(26-14-10-22(32-26)8-4-6-20(2)17-28)12-13-25(31)27-15-11-23(33-27)9-5-7-21(18-29)19-30/h4-15H,3,16H2,1-2H3/b8-4+,9-5+,20-6-
InChIKeyHDKWDORDLPPTKO-AQRKMNDESA-N
MW466.64 g/mol
LogP7.82
Rot. Bonds8

About 2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 163607986) has the molecular formula C27H22N4S2 and a molecular weight of 466.64 g/mol. Its IUPAC name is 2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile
PubChem CID163607986
Molecular FormulaC27H22N4S2
Molecular Weight466.64 g/mol
Exact Mass466.13
IUPAC Name2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCCn1c(-c2ccc(/C=C/C=C(C#N)C#N)s2)ccc1-c1ccc(/C=C/C=C(/C)C#N)s1
InChIInChI=1S/C27H22N4S2/c1-3-16-31-24(26-14-10-22(32-26)8-4-6-20(2)17-28)12-13-25(31)27-15-11-23(33-27)9-5-7-21(18-29)19-30/h4-15H,3,16H2,1-2H3/b8-4+,9-5+,20-6-
InChIKeyHDKWDORDLPPTKO-AQRKMNDESA-N
XLogP7.82
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile
CID 130182434
(2E,4E)-2-methyl-5-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]penta-2,4-dienenitrile
CID 10688540
2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile
CID 88551434
(Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile
CID 144686604
(2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile
CID 167153897
2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 164563387
2-[[5-[5-(1-methylpyrrol-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 132516004
2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile
CID 132594893
1-hexyl-2-[5-[5-[5-[5-[5-[1-hexyl-5-(5-methylsulfanylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(5-methylsulfanylthiophen-2-yl)pyrrole
CID 102261352
2-[3-[4-(diethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 71442310
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
2-[[5-[(E)-2-[14,23-bis[(E)-2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]ethenyl]-9,18,27-tridodecyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile
CID 51051148

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile (CID 163607986) is 2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile is CCCn1c(-c2ccc(/C=C/C=C(C#N)C#N)s2)ccc1-c1ccc(/C=C/C=C(/C)C#N)s1.
What is the InChIKey of 2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is HDKWDORDLPPTKO-AQRKMNDESA-N. The full InChI is InChI=1S/C27H22N4S2/c1-3-16-31-24(26-14-10-22(32-26)8-4-6-20(2)17-28)12-13-25(31)27-15-11-23(33-27)9-5-7-21(18-29)19-30/h4-15H,3,16H2,1-2H3/b8-4+,9-5+,20-6-.
What are the key properties of 2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 466.64 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 163607986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).