7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one

C23H27NO3S — CID 19098488

IUPAC7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)OCC(=O)S2
InChIInChI=1S/C23H27NO3S/c1-24(12-11-16-9-10-22-21(13-16)27-15-23(25)28-22)14-17-5-3-7-19-18(17)6-4-8-20(19)26-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3
InChIKeyKDIJPBXTEMLIAP-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.30
Rot. Bonds6

About 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one

7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one (PubChem CID 19098488) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one.

Molecular Properties

Compound Name7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one
PubChem CID19098488
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)OCC(=O)S2
InChIInChI=1S/C23H27NO3S/c1-24(12-11-16-9-10-22-21(13-16)27-15-23(25)28-22)14-17-5-3-7-19-18(17)6-4-8-20(19)26-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3
InChIKeyKDIJPBXTEMLIAP-UHFFFAOYSA-N
XLogP4.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.30
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 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one?
The IUPAC name of 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one (CID 19098488) is 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one.
What is the SMILES notation for 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one?
The canonical SMILES for 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one is COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)OCC(=O)S2.
What is the InChIKey of 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one?
The InChIKey is KDIJPBXTEMLIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-24(12-11-16-9-10-22-21(13-16)27-15-23(25)28-22)14-17-5-3-7-19-18(17)6-4-8-20(19)26-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3.
What are the key properties of 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one?
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one has a molecular weight of 397.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-1,4-benzoxathiin-3-one is sourced from PubChem (CID 19098488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).