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

C16H21N3O4S — CID 122059199

IUPAC4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCCOC(=O)c1sc2ncnc(NC(C)(C)CCC(=O)O)c2c1C
InChIInChI=1S/C16H21N3O4S/c1-5-23-15(22)12-9(2)11-13(17-8-18-14(11)24-12)19-16(3,4)7-6-10(20)21/h8H,5-7H2,1-4H3,(H,20,21)(H,17,18,19)
InChIKeyNIYHIXFTMXVOTR-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.23
Rot. Bonds7

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

4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid (PubChem CID 122059199) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
PubChem CID122059199
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCCOC(=O)c1sc2ncnc(NC(C)(C)CCC(=O)O)c2c1C
InChIInChI=1S/C16H21N3O4S/c1-5-23-15(22)12-9(2)11-13(17-8-18-14(11)24-12)19-16(3,4)7-6-10(20)21/h8H,5-7H2,1-4H3,(H,20,21)(H,17,18,19)
InChIKeyNIYHIXFTMXVOTR-UHFFFAOYSA-N
XLogP3.23
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 51086961
ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2239208
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
ethyl 5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 3507448
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26471225
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
ethyl 4-[(2,6-dimethyloxan-4-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 75438022

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid (CID 122059199) is 4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid is CCOC(=O)c1sc2ncnc(NC(C)(C)CCC(=O)O)c2c1C.
What is the InChIKey of 4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid?
The InChIKey is NIYHIXFTMXVOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-5-23-15(22)12-9(2)11-13(17-8-18-14(11)24-12)19-16(3,4)7-6-10(20)21/h8H,5-7H2,1-4H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid?
4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid has a molecular weight of 351.43 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122059199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).