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

C15H18N4O6S — CID 28843486

IUPAC2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid
SMILESCOCCOC(=O)c1sc2ncnc(NCC(=O)NCC(=O)O)c2c1C
InChIInChI=1S/C15H18N4O6S/c1-8-11-13(17-5-9(20)16-6-10(21)22)18-7-19-14(11)26-12(8)15(23)25-4-3-24-2/h7H,3-6H2,1-2H3,(H,16,20)(H,21,22)(H,17,18,19)
InChIKeyXTVJTXFZHJQDEY-UHFFFAOYSA-N
MW382.40 g/mol
LogP0.42
Rot. Bonds9

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

2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid (PubChem CID 28843486) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid
PubChem CID28843486
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Name2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid
SMILESCOCCOC(=O)c1sc2ncnc(NCC(=O)NCC(=O)O)c2c1C
InChIInChI=1S/C15H18N4O6S/c1-8-11-13(17-5-9(20)16-6-10(21)22)18-7-19-14(11)26-12(8)15(23)25-4-3-24-2/h7H,3-6H2,1-2H3,(H,16,20)(H,21,22)(H,17,18,19)
InChIKeyXTVJTXFZHJQDEY-UHFFFAOYSA-N
XLogP0.42
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28874988
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
2-methoxyethyl 4-(2,5-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011411
2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
4-(ethylamino)-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42319443
2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010040
N-(2-aminoethyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39162325
methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849922
4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122059199

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid (CID 28843486) is 2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid is COCCOC(=O)c1sc2ncnc(NCC(=O)NCC(=O)O)c2c1C.
What is the InChIKey of 2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid?
The InChIKey is XTVJTXFZHJQDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6S/c1-8-11-13(17-5-9(20)16-6-10(21)22)18-7-19-14(11)26-12(8)15(23)25-4-3-24-2/h7H,3-6H2,1-2H3,(H,16,20)(H,21,22)(H,17,18,19).
What are the key properties of 2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid?
2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid has a molecular weight of 382.40 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 28843486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).