3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid

C14H17N3O4S — CID 39164695

IUPAC3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
SMILESCc1sc2ncn(CCC(=O)NCCC(=O)O)c(=O)c2c1C
InChIInChI=1S/C14H17N3O4S/c1-8-9(2)22-13-12(8)14(21)17(7-16-13)6-4-10(18)15-5-3-11(19)20/h7H,3-6H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyKIRJBAIQNSLDQV-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.06
Rot. Bonds6

About 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid

3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid (PubChem CID 39164695) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
PubChem CID39164695
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
SMILESCc1sc2ncn(CCC(=O)NCCC(=O)O)c(=O)c2c1C
InChIInChI=1S/C14H17N3O4S/c1-8-9(2)22-13-12(8)14(21)17(7-16-13)6-4-10(18)15-5-3-11(19)20/h7H,3-6H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyKIRJBAIQNSLDQV-UHFFFAOYSA-N
XLogP1.06
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 18162909
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
N-[2-(cyclohexen-1-yl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 17493936
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]propanamide
CID 39603363
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 18148555
N-[3-(cyclopropylmethoxy)propyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18168926
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 16618914
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
CID 46536850
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55634026
N-[[4-(dimethylamino)phenyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148852

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid (CID 39164695) is 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid is Cc1sc2ncn(CCC(=O)NCCC(=O)O)c(=O)c2c1C.
What is the InChIKey of 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid?
The InChIKey is KIRJBAIQNSLDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-8-9(2)22-13-12(8)14(21)17(7-16-13)6-4-10(18)15-5-3-11(19)20/h7H,3-6H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid?
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid has a molecular weight of 323.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 39164695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).