7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one

C22H23NO3S — CID 163869971

IUPAC7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one
SMILESC=CC(=O)CCC(O)CNC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1
InChIInChI=1S/C22H23NO3S/c1-2-18(24)10-11-19(25)14-23-17-9-8-16-12-20(15-6-4-3-5-7-15)22(26)27-21(16)13-17/h2-9,12-13,16,19,21,23,25H,1,10-11,14H2
InChIKeyPJYLGQJECAJURC-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.27
Rot. Bonds8

About 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one

7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one (PubChem CID 163869971) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one.

Molecular Properties

Compound Name7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one
PubChem CID163869971
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one
SMILESC=CC(=O)CCC(O)CNC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1
InChIInChI=1S/C22H23NO3S/c1-2-18(24)10-11-19(25)14-23-17-9-8-16-12-20(15-6-4-3-5-7-15)22(26)27-21(16)13-17/h2-9,12-13,16,19,21,23,25H,1,10-11,14H2
InChIKeyPJYLGQJECAJURC-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one?
The IUPAC name of 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one (CID 163869971) is 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one.
What is the SMILES notation for 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one?
The canonical SMILES for 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one is C=CC(=O)CCC(O)CNC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1.
What is the InChIKey of 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one?
The InChIKey is PJYLGQJECAJURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-2-18(24)10-11-19(25)14-23-17-9-8-16-12-20(15-6-4-3-5-7-15)22(26)27-21(16)13-17/h2-9,12-13,16,19,21,23,25H,1,10-11,14H2.
What are the key properties of 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one?
7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one has a molecular weight of 381.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one is sourced from PubChem (CID 163869971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).