2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one

C18H27NO3S — CID 23325591

IUPAC2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one
SMILESCOCCN(CCOC)C(C)(C)C(=O)c1ccc2c(c1)CCS2
InChIInChI=1S/C18H27NO3S/c1-18(2,19(8-10-21-3)9-11-22-4)17(20)15-5-6-16-14(13-15)7-12-23-16/h5-6,13H,7-12H2,1-4H3
InChIKeyGAWBMHDTWNUHGL-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.89
Rot. Bonds9

About 2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one

2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one (PubChem CID 23325591) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one
PubChem CID23325591
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one
SMILESCOCCN(CCOC)C(C)(C)C(=O)c1ccc2c(c1)CCS2
InChIInChI=1S/C18H27NO3S/c1-18(2,19(8-10-21-3)9-11-22-4)17(20)15-5-6-16-14(13-15)7-12-23-16/h5-6,13H,7-12H2,1-4H3
InChIKeyGAWBMHDTWNUHGL-UHFFFAOYSA-N
XLogP2.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one?
The IUPAC name of 2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one (CID 23325591) is 2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one is COCCN(CCOC)C(C)(C)C(=O)c1ccc2c(c1)CCS2.
What is the InChIKey of 2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one?
The InChIKey is GAWBMHDTWNUHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2,19(8-10-21-3)9-11-22-4)17(20)15-5-6-16-14(13-15)7-12-23-16/h5-6,13H,7-12H2,1-4H3.
What are the key properties of 2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one?
2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one has a molecular weight of 337.49 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methoxyethyl)amino]-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-methylpropan-1-one is sourced from PubChem (CID 23325591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).