4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde

C19H18ClNOS — CID 44586963

IUPAC4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCN(C)c1ccc(C2CC(c3ccc(Cl)s3)=CC=C2C=O)cc1
InChIInChI=1S/C19H18ClNOS/c1-21(2)16-7-5-13(6-8-16)17-11-14(3-4-15(17)12-22)18-9-10-19(20)23-18/h3-10,12,17H,11H2,1-2H3
InChIKeyYDNPEIUWZFMHQO-UHFFFAOYSA-N
MW343.88 g/mol
LogP5.16
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde

4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 44586963) has the molecular formula C19H18ClNOS and a molecular weight of 343.88 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID44586963
Molecular FormulaC19H18ClNOS
Molecular Weight343.88 g/mol
Exact Mass343.08
IUPAC Name4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCN(C)c1ccc(C2CC(c3ccc(Cl)s3)=CC=C2C=O)cc1
InChIInChI=1S/C19H18ClNOS/c1-21(2)16-7-5-13(6-8-16)17-11-14(3-4-15(17)12-22)18-9-10-19(20)23-18/h3-10,12,17H,11H2,1-2H3
InChIKeyYDNPEIUWZFMHQO-UHFFFAOYSA-N
XLogP5.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.88
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde (CID 44586963) is 4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde is CN(C)c1ccc(C2CC(c3ccc(Cl)s3)=CC=C2C=O)cc1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is YDNPEIUWZFMHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNOS/c1-21(2)16-7-5-13(6-8-16)17-11-14(3-4-15(17)12-22)18-9-10-19(20)23-18/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde?
4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 343.88 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-6-[4-(dimethylamino)phenyl]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 44586963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).