(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate

C28H17NO4S — CID 2462653

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C28H17NO4S/c29-16-19-8-2-5-11-24(19)34-25-12-6-4-10-22(25)28(31)32-17-20-15-26(30)33-23-14-13-18-7-1-3-9-21(18)27(20)23/h1-15H,17H2
InChIKeyJPCPFBNPIIORKA-UHFFFAOYSA-N
MW463.51 g/mol
LogP6.33
Rot. Bonds5

About (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2462653) has the molecular formula C28H17NO4S and a molecular weight of 463.51 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2462653
Molecular FormulaC28H17NO4S
Molecular Weight463.51 g/mol
Exact Mass463.09
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C28H17NO4S/c29-16-19-8-2-5-11-24(19)34-25-12-6-4-10-22(25)28(31)32-17-20-15-26(30)33-23-14-13-18-7-1-3-9-21(18)27(20)23/h1-15H,17H2
InChIKeyJPCPFBNPIIORKA-UHFFFAOYSA-N
XLogP6.33
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate 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

(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 4281087
(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2423244
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate
CID 2631148
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 7808243
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2093887
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
CID 7722908
(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
CID 2550404

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate (CID 2462653) is (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is JPCPFBNPIIORKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO4S/c29-16-19-8-2-5-11-24(19)34-25-12-6-4-10-22(25)28(31)32-17-20-15-26(30)33-23-14-13-18-7-1-3-9-21(18)27(20)23/h1-15H,17H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 463.51 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2462653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).