4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile

C33H29Cl2NOS — CID 163922880

IUPAC4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile
SMILESCC/C(=C(\C1=C(C#N)c2ccccc2CC2CCCC12)c1ccc(/C=C/C(C)=O)cc1)c1cc(Cl)sc1Cl
InChIInChI=1S/C33H29Cl2NOS/c1-3-25(28-18-30(34)38-33(28)35)31(22-15-13-21(14-16-22)12-11-20(2)37)32-27-10-6-8-24(27)17-23-7-4-5-9-26(23)29(32)19-36/h4-5,7,9,11-16,18,24,27H,3,6,8,10,17H2,1-2H3/b12-11+,31-25+
InChIKeyRBYSCTAIWPHLRR-LXVDMTOCSA-N
MW558.57 g/mol
LogP9.93
Rot. Bonds6

About 4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile

4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile (PubChem CID 163922880) has the molecular formula C33H29Cl2NOS and a molecular weight of 558.57 g/mol. Its IUPAC name is 4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile.

Molecular Properties

Compound Name4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile
PubChem CID163922880
Molecular FormulaC33H29Cl2NOS
Molecular Weight558.57 g/mol
Exact Mass557.13
IUPAC Name4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile
SMILESCC/C(=C(\C1=C(C#N)c2ccccc2CC2CCCC12)c1ccc(/C=C/C(C)=O)cc1)c1cc(Cl)sc1Cl
InChIInChI=1S/C33H29Cl2NOS/c1-3-25(28-18-30(34)38-33(28)35)31(22-15-13-21(14-16-22)12-11-20(2)37)32-27-10-6-8-24(27)17-23-7-4-5-9-26(23)29(32)19-36/h4-5,7,9,11-16,18,24,27H,3,6,8,10,17H2,1-2H3/b12-11+,31-25+
InChIKeyRBYSCTAIWPHLRR-LXVDMTOCSA-N
XLogP9.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile?
The IUPAC name of 4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile (CID 163922880) is 4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile.
What is the SMILES notation for 4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile?
The canonical SMILES for 4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile is CC/C(=C(\C1=C(C#N)c2ccccc2CC2CCCC12)c1ccc(/C=C/C(C)=O)cc1)c1cc(Cl)sc1Cl.
What is the InChIKey of 4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile?
The InChIKey is RBYSCTAIWPHLRR-LXVDMTOCSA-N. The full InChI is InChI=1S/C33H29Cl2NOS/c1-3-25(28-18-30(34)38-33(28)35)31(22-15-13-21(14-16-22)12-11-20(2)37)32-27-10-6-8-24(27)17-23-7-4-5-9-26(23)29(32)19-36/h4-5,7,9,11-16,18,24,27H,3,6,8,10,17H2,1-2H3/b12-11+,31-25+.
What are the key properties of 4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile?
4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile has a molecular weight of 558.57 g/mol, XLogP of 9.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-[4-[(E)-3-oxobut-1-enyl]phenyl]but-1-enyl]-1,2,3,3a,10,10a-hexahydrobenzo[f]azulene-5-carbonitrile is sourced from PubChem (CID 163922880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).