3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide

C29H30N2O4S — CID 19972643

IUPAC3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide
SMILESCSc1ccccc1OCCNCCCNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C29H30N2O4S/c1-20-26(32)22-12-8-13-23(28(22)35-27(20)21-10-4-3-5-11-21)29(33)31-17-9-16-30-18-19-34-24-14-6-7-15-25(24)36-2/h3-8,10-15,30H,9,16-19H2,1-2H3,(H,31,33)
InChIKeyOGTXBOXFSOPXRM-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.28
Rot. Bonds11

About 3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide

3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 19972643) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID19972643
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide
SMILESCSc1ccccc1OCCNCCCNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C29H30N2O4S/c1-20-26(32)22-12-8-13-23(28(22)35-27(20)21-10-4-3-5-11-21)29(33)31-17-9-16-30-18-19-34-24-14-6-7-15-25(24)36-2/h3-8,10-15,30H,9,16-19H2,1-2H3,(H,31,33)
InChIKeyOGTXBOXFSOPXRM-UHFFFAOYSA-N
XLogP5.28
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of 3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide (CID 19972643) is 3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide is CSc1ccccc1OCCNCCCNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of 3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is OGTXBOXFSOPXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-20-26(32)22-12-8-13-23(28(22)35-27(20)21-10-4-3-5-11-21)29(33)31-17-9-16-30-18-19-34-24-14-6-7-15-25(24)36-2/h3-8,10-15,30H,9,16-19H2,1-2H3,(H,31,33).
What are the key properties of 3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide?
3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 19972643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).