1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C21H21NO3S — CID 7260645

IUPAC1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCSc1ccccc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2
InChIInChI=1S/C21H21NO3S/c1-26-19-9-5-3-7-16(19)20(24)22-12-10-21(11-13-22)14-17(23)15-6-2-4-8-18(15)25-21/h2-9H,10-14H2,1H3
InChIKeyNNXJQPIRLCDRLW-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.05
Rot. Bonds2

About 1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 7260645) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID7260645
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCSc1ccccc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2
InChIInChI=1S/C21H21NO3S/c1-26-19-9-5-3-7-16(19)20(24)22-12-10-21(11-13-22)14-17(23)15-6-2-4-8-18(15)25-21/h2-9H,10-14H2,1H3
InChIKeyNNXJQPIRLCDRLW-UHFFFAOYSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 7260645) is 1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is CSc1ccccc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2.
What is the InChIKey of 1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is NNXJQPIRLCDRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-26-19-9-5-3-7-16(19)20(24)22-12-10-21(11-13-22)14-17(23)15-6-2-4-8-18(15)25-21/h2-9H,10-14H2,1H3.
What are the key properties of 1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 367.47 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methylsulfanylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 7260645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).