1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one

C24H30N2O3S — CID 130352605

IUPAC1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one
SMILESCNCC(C)(C)C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)(C)N(C)C)ccc1O2
InChIInChI=1S/C24H30N2O3S/c1-23(2,14-25-5)21(27)15-8-10-17-19(12-15)30-20-13-16(9-11-18(20)29-17)22(28)24(3,4)26(6)7/h8-13,25H,14H2,1-7H3
InChIKeyQYKAUCDSKMYMGV-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.89
Rot. Bonds7

About 1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one

1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one (PubChem CID 130352605) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one
PubChem CID130352605
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one
SMILESCNCC(C)(C)C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)(C)N(C)C)ccc1O2
InChIInChI=1S/C24H30N2O3S/c1-23(2,14-25-5)21(27)15-8-10-17-19(12-15)30-20-13-16(9-11-18(20)29-17)22(28)24(3,4)26(6)7/h8-13,25H,14H2,1-7H3
InChIKeyQYKAUCDSKMYMGV-UHFFFAOYSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one?
The IUPAC name of 1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one (CID 130352605) is 1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one.
What is the SMILES notation for 1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one?
The canonical SMILES for 1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one is CNCC(C)(C)C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)(C)N(C)C)ccc1O2.
What is the InChIKey of 1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one?
The InChIKey is QYKAUCDSKMYMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-23(2,14-25-5)21(27)15-8-10-17-19(12-15)30-20-13-16(9-11-18(20)29-17)22(28)24(3,4)26(6)7/h8-13,25H,14H2,1-7H3.
What are the key properties of 1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one?
1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one has a molecular weight of 426.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[2-(dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one is sourced from PubChem (CID 130352605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).