[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate

C19H19N3O4S — CID 7374547

IUPAC[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H19N3O4S/c1-9-11(3)27-18-15(9)17(24)21-16(22-18)10(2)26-19(25)13-6-5-7-14(8-13)20-12(4)23/h5-8,10H,1-4H3,(H,20,23)(H,21,22,24)/t10-/m1/s1
InChIKeyJVGPRVTZBDWAFX-SNVBAGLBSA-N
MW385.45 g/mol
LogP3.48
Rot. Bonds4

About [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate (PubChem CID 7374547) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate
PubChem CID7374547
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H19N3O4S/c1-9-11(3)27-18-15(9)17(24)21-16(22-18)10(2)26-19(25)13-6-5-7-14(8-13)20-12(4)23/h5-8,10H,1-4H3,(H,20,23)(H,21,22,24)/t10-/m1/s1
InChIKeyJVGPRVTZBDWAFX-SNVBAGLBSA-N
XLogP3.48
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate with MolForge

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Related Compounds

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methoxybenzoate
CID 7247416
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(difluoromethoxy)benzoate
CID 7648017
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] naphthalene-2-carboxylate
CID 7647988
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl naphthalene-2-carboxylate
CID 16521531
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-dimethylbenzoate
CID 7761563
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7542383
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-(carbamoylamino)benzoate
CID 30475156
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7246753
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-diethoxybenzoate
CID 7956702
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluoro-3-(trifluoromethyl)benzoate
CID 97002862
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate?
The IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate (CID 7374547) is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate.
What is the SMILES notation for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate?
The canonical SMILES for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)O[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate?
The InChIKey is JVGPRVTZBDWAFX-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-9-11(3)27-18-15(9)17(24)21-16(22-18)10(2)26-19(25)13-6-5-7-14(8-13)20-12(4)23/h5-8,10H,1-4H3,(H,20,23)(H,21,22,24)/t10-/m1/s1.
What are the key properties of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate?
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate has a molecular weight of 385.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-acetamidobenzoate is sourced from PubChem (CID 7374547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).