6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one

C23H27NO3S — CID 19098409

IUPAC6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)COC(=O)S2
InChIInChI=1S/C23H27NO3S/c1-24(12-11-16-9-10-22-18(13-16)15-27-23(25)28-22)14-17-5-3-7-20-19(17)6-4-8-21(20)26-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3
InChIKeyPKRHZEIGWQTRRW-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.03
Rot. Bonds6

About 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one

6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one (PubChem CID 19098409) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one.

Molecular Properties

Compound Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one
PubChem CID19098409
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)COC(=O)S2
InChIInChI=1S/C23H27NO3S/c1-24(12-11-16-9-10-22-18(13-16)15-27-23(25)28-22)14-17-5-3-7-20-19(17)6-4-8-21(20)26-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3
InChIKeyPKRHZEIGWQTRRW-UHFFFAOYSA-N
XLogP5.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one?
The IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one (CID 19098409) is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one.
What is the SMILES notation for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one?
The canonical SMILES for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one is COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)COC(=O)S2.
What is the InChIKey of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one?
The InChIKey is PKRHZEIGWQTRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-24(12-11-16-9-10-22-18(13-16)15-27-23(25)28-22)14-17-5-3-7-20-19(17)6-4-8-21(20)26-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3.
What are the key properties of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one?
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one has a molecular weight of 397.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-3,1-benzoxathiin-2-one is sourced from PubChem (CID 19098409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).