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

C24H29NO2S — CID 19098412

IUPAC7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)SC(=O)CC2
InChIInChI=1S/C24H29NO2S/c1-25(14-13-17-9-10-18-11-12-24(26)28-23(18)15-17)16-19-5-3-7-21-20(19)6-4-8-22(21)27-2/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3
InChIKeyMTAKZDKXUFIBLO-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.85
Rot. Bonds6

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

7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one (PubChem CID 19098412) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one.

Molecular Properties

Compound Name7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one
PubChem CID19098412
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)SC(=O)CC2
InChIInChI=1S/C24H29NO2S/c1-25(14-13-17-9-10-18-11-12-24(26)28-23(18)15-17)16-19-5-3-7-21-20(19)6-4-8-22(21)27-2/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3
InChIKeyMTAKZDKXUFIBLO-UHFFFAOYSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-3,4-dihydrothiochromen-2-one?
The IUPAC name of 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one (CID 19098412) is 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one.
What is the SMILES notation for 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one?
The canonical SMILES for 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one is COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)SC(=O)CC2.
What is the InChIKey of 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one?
The InChIKey is MTAKZDKXUFIBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-25(14-13-17-9-10-18-11-12-24(26)28-23(18)15-17)16-19-5-3-7-21-20(19)6-4-8-22(21)27-2/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3.
What are the key properties of 7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one?
7-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydrothiochromen-2-one has a molecular weight of 395.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3,4-dihydrothiochromen-2-one is sourced from PubChem (CID 19098412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).