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

C24H29NO2S — CID 19098567

IUPAC6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)CC(=O)CS2
InChIInChI=1S/C24H29NO2S/c1-25(12-11-17-9-10-24-19(13-17)14-20(26)16-28-24)15-18-5-3-7-22-21(18)6-4-8-23(22)27-2/h4,6,8-10,13,18H,3,5,7,11-12,14-16H2,1-2H3
InChIKeyVSKSBXXXNBRXLA-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.51
Rot. Bonds6

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

6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one (PubChem CID 19098567) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one.

Molecular Properties

Compound Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one
PubChem CID19098567
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)CC(=O)CS2
InChIInChI=1S/C24H29NO2S/c1-25(12-11-17-9-10-24-19(13-17)14-20(26)16-28-24)15-18-5-3-7-22-21(18)6-4-8-23(22)27-2/h4,6,8-10,13,18H,3,5,7,11-12,14-16H2,1-2H3
InChIKeyVSKSBXXXNBRXLA-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-thiochromen-3-one?
The IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one (CID 19098567) is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one.
What is the SMILES notation for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one?
The canonical SMILES for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one is COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)CC(=O)CS2.
What is the InChIKey of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one?
The InChIKey is VSKSBXXXNBRXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-25(12-11-17-9-10-24-19(13-17)14-20(26)16-28-24)15-18-5-3-7-22-21(18)6-4-8-23(22)27-2/h4,6,8-10,13,18H,3,5,7,11-12,14-16H2,1-2H3.
What are the key properties of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one?
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-4H-thiochromen-3-one has a molecular weight of 395.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-thiochromen-3-one is sourced from PubChem (CID 19098567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).