(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide

C25H23NO3S — CID 8012766

IUPAC(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(NCCCSc1ccccc1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C25H23NO3S/c27-24(26-14-7-15-30-21-10-5-2-6-11-21)19-12-13-22-20(16-19)17-23(29-25(22)28)18-8-3-1-4-9-18/h1-6,8-13,16,23H,7,14-15,17H2,(H,26,27)/t23-/m1/s1
InChIKeyKWBBAKHYQDXYPS-HSZRJFAPSA-N
MW417.53 g/mol
LogP5.05
Rot. Bonds7

About (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide

(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide (PubChem CID 8012766) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide
PubChem CID8012766
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(NCCCSc1ccccc1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C25H23NO3S/c27-24(26-14-7-15-30-21-10-5-2-6-11-21)19-12-13-22-20(16-19)17-23(29-25(22)28)18-8-3-1-4-9-18/h1-6,8-13,16,23H,7,14-15,17H2,(H,26,27)/t23-/m1/s1
InChIKeyKWBBAKHYQDXYPS-HSZRJFAPSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40717999
(3R)-N-benzyl-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51860442
N-(3-phenylsulfanylpropyl)naphthalene-2-carboxamide
CID 26352441
(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97004856
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide
CID 166187776
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-[(2-hydroxy-5-methoxyphenyl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 102557258
(3R)-N-[(1S)-1-(furan-2-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41259438

Frequently Asked Questions

What is the IUPAC name of (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide (CID 8012766) is (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide is O=C(NCCCSc1ccccc1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O.
What is the InChIKey of (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is KWBBAKHYQDXYPS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23NO3S/c27-24(26-14-7-15-30-21-10-5-2-6-11-21)19-12-13-22-20(16-19)17-23(29-25(22)28)18-8-3-1-4-9-18/h1-6,8-13,16,23H,7,14-15,17H2,(H,26,27)/t23-/m1/s1.
What are the key properties of (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide?
(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 8012766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).