methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate

C21H23N3O6S — CID 46690773

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCn1cnc2sccc2c1=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23N3O6S/c1-28-16-5-4-13(10-17(16)29-2)15(11-19(26)30-3)23-18(25)6-8-24-12-22-20-14(21(24)27)7-9-31-20/h4-5,7,9-10,12,15H,6,8,11H2,1-3H3,(H,23,25)
InChIKeyMBFGJZXYXLZHPU-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.29
Rot. Bonds9

About methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate (PubChem CID 46690773) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
PubChem CID46690773
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCn1cnc2sccc2c1=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23N3O6S/c1-28-16-5-4-13(10-17(16)29-2)15(11-19(26)30-3)23-18(25)6-8-24-12-22-20-14(21(24)27)7-9-31-20/h4-5,7,9-10,12,15H,6,8,11H2,1-3H3,(H,23,25)
InChIKeyMBFGJZXYXLZHPU-UHFFFAOYSA-N
XLogP2.29
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017399
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30888512
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 38627107
N-(3-methoxy-1-methylpyrazol-5-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 154781264
(2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
CID 120614267
methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate
CID 46697929
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
methyl 3-(4-bromophenyl)-3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 55511735
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
CID 51309703
N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017281
N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51951535

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate (CID 46690773) is methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate is COC(=O)CC(NC(=O)CCn1cnc2sccc2c1=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate?
The InChIKey is MBFGJZXYXLZHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-28-16-5-4-13(10-17(16)29-2)15(11-19(26)30-3)23-18(25)6-8-24-12-22-20-14(21(24)27)7-9-31-20/h4-5,7,9-10,12,15H,6,8,11H2,1-3H3,(H,23,25).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate has a molecular weight of 445.50 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate is sourced from PubChem (CID 46690773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).