2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid

C16H19N3O6S — CID 82022277

IUPAC2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
SMILESCc1c(C(=O)OC(C)C)sc2ncnc(NC(CCC(=O)O)C(=O)O)c12
InChIInChI=1S/C16H19N3O6S/c1-7(2)25-16(24)12-8(3)11-13(17-6-18-14(11)26-12)19-9(15(22)23)4-5-10(20)21/h6-7,9H,4-5H2,1-3H3,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyKOYLYXQNEACMRE-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.29
Rot. Bonds8

About 2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid

2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid (PubChem CID 82022277) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
PubChem CID82022277
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
SMILESCc1c(C(=O)OC(C)C)sc2ncnc(NC(CCC(=O)O)C(=O)O)c12
InChIInChI=1S/C16H19N3O6S/c1-7(2)25-16(24)12-8(3)11-13(17-6-18-14(11)26-12)19-9(15(22)23)4-5-10(20)21/h6-7,9H,4-5H2,1-3H3,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyKOYLYXQNEACMRE-UHFFFAOYSA-N
XLogP2.29
TPSA138.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 82022279
propan-2-yl 4-(3,5-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998739
dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 21009163
propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514
propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849980
propan-2-yl 4-(2,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998744
propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010232
2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 21011798
4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122059199
propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20998724
4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 95221860
propan-2-yl 4-[2-hydroxyethyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28847295

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid?
The IUPAC name of 2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid (CID 82022277) is 2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid?
The canonical SMILES for 2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid is Cc1c(C(=O)OC(C)C)sc2ncnc(NC(CCC(=O)O)C(=O)O)c12.
What is the InChIKey of 2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid?
The InChIKey is KOYLYXQNEACMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-7(2)25-16(24)12-8(3)11-13(17-6-18-14(11)26-12)19-9(15(22)23)4-5-10(20)21/h6-7,9H,4-5H2,1-3H3,(H,20,21)(H,22,23)(H,17,18,19).
What are the key properties of 2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid?
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid has a molecular weight of 381.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid is sourced from PubChem (CID 82022277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).