2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid

C12H13N3O4S — CID 2239215

IUPAC2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid
SMILESCCOC(=O)c1sc2ncnc(NCC(=O)O)c2c1C
InChIInChI=1S/C12H13N3O4S/c1-3-19-12(18)9-6(2)8-10(13-4-7(16)17)14-5-15-11(8)20-9/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyNADSCPBRTNBVLO-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.67
Rot. Bonds5

About 2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid

2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid (PubChem CID 2239215) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid
PubChem CID2239215
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid
SMILESCCOC(=O)c1sc2ncnc(NCC(=O)O)c2c1C
InChIInChI=1S/C12H13N3O4S/c1-3-19-12(18)9-6(2)8-10(13-4-7(16)17)14-5-15-11(8)20-9/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyNADSCPBRTNBVLO-UHFFFAOYSA-N
XLogP1.67
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid (CID 2239215) is 2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid is CCOC(=O)c1sc2ncnc(NCC(=O)O)c2c1C.
What is the InChIKey of 2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid?
The InChIKey is NADSCPBRTNBVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-3-19-12(18)9-6(2)8-10(13-4-7(16)17)14-5-15-11(8)20-9/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid?
2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid has a molecular weight of 295.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid is sourced from PubChem (CID 2239215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).