(6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C23H26FN3O3S — CID 58082918

IUPAC(6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(CC3CS(=O)(=O)c4ccccc43)ccc2F)N=C1N
InChIInChI=1S/C23H26FN3O3S/c1-22(2)20(28)27(4)21(25)26-23(22,3)17-12-14(9-10-18(17)24)11-15-13-31(29,30)19-8-6-5-7-16(15)19/h5-10,12,15H,11,13H2,1-4H3,(H2,25,26)/t15?,23-/m1/s1
InChIKeyONDDFPNFBDGMBA-RYDFDWSBSA-N
MW443.54 g/mol
LogP2.97
Rot. Bonds3

About (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 58082918) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID58082918
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name(6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(CC3CS(=O)(=O)c4ccccc43)ccc2F)N=C1N
InChIInChI=1S/C23H26FN3O3S/c1-22(2)20(28)27(4)21(25)26-23(22,3)17-12-14(9-10-18(17)24)11-15-13-31(29,30)19-8-6-5-7-16(15)19/h5-10,12,15H,11,13H2,1-4H3,(H2,25,26)/t15?,23-/m1/s1
InChIKeyONDDFPNFBDGMBA-RYDFDWSBSA-N
XLogP2.97
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 58082918) is (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)[C@@](C)(c2cc(CC3CS(=O)(=O)c4ccccc43)ccc2F)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is ONDDFPNFBDGMBA-RYDFDWSBSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-22(2)20(28)27(4)21(25)26-23(22,3)17-12-14(9-10-18(17)24)11-15-13-31(29,30)19-8-6-5-7-16(15)19/h5-10,12,15H,11,13H2,1-4H3,(H2,25,26)/t15?,23-/m1/s1.
What are the key properties of (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 443.54 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 58082918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).