2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde

C20H18ClNO3S — CID 10091643

IUPAC2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde
SMILESO=Cc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)cc1Cl
InChIInChI=1S/C20H18ClNO3S/c21-17-13-15(6-8-20(24)22-9-11-25-12-10-22)5-7-19(17)26-18-4-2-1-3-16(18)14-23/h1-8,13-14H,9-12H2/b8-6+
InChIKeyURXYGSHBJDCNLJ-SOFGYWHQSA-N
MW387.89 g/mol
LogP4.18
Rot. Bonds5

About 2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde

2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde (PubChem CID 10091643) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde
PubChem CID10091643
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Name2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde
SMILESO=Cc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)cc1Cl
InChIInChI=1S/C20H18ClNO3S/c21-17-13-15(6-8-20(24)22-9-11-25-12-10-22)5-7-19(17)26-18-4-2-1-3-16(18)14-23/h1-8,13-14H,9-12H2/b8-6+
InChIKeyURXYGSHBJDCNLJ-SOFGYWHQSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde?
The IUPAC name of 2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde (CID 10091643) is 2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde.
What is the SMILES notation for 2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde?
The canonical SMILES for 2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde is O=Cc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde?
The InChIKey is URXYGSHBJDCNLJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c21-17-13-15(6-8-20(24)22-9-11-25-12-10-22)5-7-19(17)26-18-4-2-1-3-16(18)14-23/h1-8,13-14H,9-12H2/b8-6+.
What are the key properties of 2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde?
2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde has a molecular weight of 387.89 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]sulfanylbenzaldehyde is sourced from PubChem (CID 10091643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).