3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide

C20H23N3O3S — CID 47988126

IUPAC3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccccc1CN(C)C(=O)CCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H23N3O3S/c1-12-13(2)27-20-18(12)19(25)21-16(22-20)9-10-17(24)23(3)11-14-7-5-6-8-15(14)26-4/h5-8H,9-11H2,1-4H3,(H,21,22,25)
InChIKeyANLPBOKWHUGBGX-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.20
Rot. Bonds6

About 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide

3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide (PubChem CID 47988126) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
PubChem CID47988126
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccccc1CN(C)C(=O)CCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H23N3O3S/c1-12-13(2)27-20-18(12)19(25)21-16(22-20)9-10-17(24)23(3)11-14-7-5-6-8-15(14)26-4/h5-8H,9-11H2,1-4H3,(H,21,22,25)
InChIKeyANLPBOKWHUGBGX-UHFFFAOYSA-N
XLogP3.20
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide (CID 47988126) is 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide is COc1ccccc1CN(C)C(=O)CCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide?
The InChIKey is ANLPBOKWHUGBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12-13(2)27-20-18(12)19(25)21-16(22-20)9-10-17(24)23(3)11-14-7-5-6-8-15(14)26-4/h5-8H,9-11H2,1-4H3,(H,21,22,25).
What are the key properties of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide?
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide has a molecular weight of 385.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 47988126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).