methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate

C13H15N3O4S — CID 61244486

IUPACmethyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C13H15N3O4S/c1-15(5-3-11(18)20-2)10(17)7-16-8-14-12-9(13(16)19)4-6-21-12/h4,6,8H,3,5,7H2,1-2H3
InChIKeyVECGEHSSXVZADB-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.48
Rot. Bonds5

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

methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate (PubChem CID 61244486) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate
PubChem CID61244486
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C13H15N3O4S/c1-15(5-3-11(18)20-2)10(17)7-16-8-14-12-9(13(16)19)4-6-21-12/h4,6,8H,3,5,7H2,1-2H3
InChIKeyVECGEHSSXVZADB-UHFFFAOYSA-N
XLogP0.48
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
CID 60988516
N-(2-hydroxyethyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 110886024
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 138041274
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18195420
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594353
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 32877486
N-(3-hydroxybutyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 111695480
N-[(2-methylpropan-2-yl)oxy]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 82726092
2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid
CID 61012494
N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 46819114
ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 18195399
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29467754

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate (CID 61244486) is methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate is COC(=O)CCN(C)C(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate?
The InChIKey is VECGEHSSXVZADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-15(5-3-11(18)20-2)10(17)7-16-8-14-12-9(13(16)19)4-6-21-12/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate?
methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate has a molecular weight of 309.35 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate is sourced from PubChem (CID 61244486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).