3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide

C21H20N4O2S — CID 59387819

IUPAC3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide
SMILESCN1C(=O)C[C@@](C)(c2csc3c(-c4cccc(C(N)=O)c4)cccc23)N=C1N
InChIInChI=1S/C21H20N4O2S/c1-21(10-17(26)25(2)20(23)24-21)16-11-28-18-14(7-4-8-15(16)18)12-5-3-6-13(9-12)19(22)27/h3-9,11H,10H2,1-2H3,(H2,22,27)(H2,23,24)/t21-/m0/s1
InChIKeyAGVQMIJVUATMGY-NRFANRHFSA-N
MW392.48 g/mol
LogP3.06
Rot. Bonds3

About 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide

3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59387819) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound Name3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide
PubChem CID59387819
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide
SMILESCN1C(=O)C[C@@](C)(c2csc3c(-c4cccc(C(N)=O)c4)cccc23)N=C1N
InChIInChI=1S/C21H20N4O2S/c1-21(10-17(26)25(2)20(23)24-21)16-11-28-18-14(7-4-8-15(16)18)12-5-3-6-13(9-12)19(22)27/h3-9,11H,10H2,1-2H3,(H2,22,27)(H2,23,24)/t21-/m0/s1
InChIKeyAGVQMIJVUATMGY-NRFANRHFSA-N
XLogP3.06
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide (CID 59387819) is 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide is CN1C(=O)C[C@@](C)(c2csc3c(-c4cccc(C(N)=O)c4)cccc23)N=C1N.
What is the InChIKey of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is AGVQMIJVUATMGY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-21(10-17(26)25(2)20(23)24-21)16-11-28-18-14(7-4-8-15(16)18)12-5-3-6-13(9-12)19(22)27/h3-9,11H,10H2,1-2H3,(H2,22,27)(H2,23,24)/t21-/m0/s1.
What are the key properties of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide?
3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 392.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59387819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).