(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one

C20H19N3OS — CID 59389006

IUPAC(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one
SMILESC[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2ccccc2)C(N)=N1
InChIInChI=1S/C20H19N3OS/c1-20(16-7-8-17-15(11-16)9-10-25-17)12-18(24)23(19(21)22-20)13-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H2,21,22)/t20-/m0/s1
InChIKeyHGBJNVVCAUYLBK-FQEVSTJZSA-N
MW349.46 g/mol
LogP3.86
Rot. Bonds3

About (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one

(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one (PubChem CID 59389006) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one
PubChem CID59389006
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one
SMILESC[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2ccccc2)C(N)=N1
InChIInChI=1S/C20H19N3OS/c1-20(16-7-8-17-15(11-16)9-10-25-17)12-18(24)23(19(21)22-20)13-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H2,21,22)/t20-/m0/s1
InChIKeyHGBJNVVCAUYLBK-FQEVSTJZSA-N
XLogP3.86
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one (CID 59389006) is (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one is C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2ccccc2)C(N)=N1.
What is the InChIKey of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one?
The InChIKey is HGBJNVVCAUYLBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-20(16-7-8-17-15(11-16)9-10-25-17)12-18(24)23(19(21)22-20)13-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H2,21,22)/t20-/m0/s1.
What are the key properties of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one has a molecular weight of 349.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-benzyl-6-methyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59389006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).