5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid

C24H19N3O6S — CID 21009465

IUPAC5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3cc(C(=O)O)cc(C(=O)O)c3)c12
InChIInChI=1S/C24H19N3O6S/c1-13-18-20(27-17-10-15(22(28)29)9-16(11-17)23(30)31)25-12-26-21(18)34-19(13)24(32)33-8-7-14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3,(H,28,29)(H,30,31)(H,25,26,27)
InChIKeyWNCDKTJEQMQASZ-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.54
Rot. Bonds8

About 5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid

5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 21009465) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is 5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID21009465
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC Name5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3cc(C(=O)O)cc(C(=O)O)c3)c12
InChIInChI=1S/C24H19N3O6S/c1-13-18-20(27-17-10-15(22(28)29)9-16(11-17)23(30)31)25-12-26-21(18)34-19(13)24(32)33-8-7-14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3,(H,28,29)(H,30,31)(H,25,26,27)
InChIKeyWNCDKTJEQMQASZ-UHFFFAOYSA-N
XLogP4.54
TPSA138.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009727
2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009762
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
2-phenylethyl 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009607
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695619
2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010734
benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009742
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid (CID 21009465) is 5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid is Cc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3cc(C(=O)O)cc(C(=O)O)c3)c12.
What is the InChIKey of 5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is WNCDKTJEQMQASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6S/c1-13-18-20(27-17-10-15(22(28)29)9-16(11-17)23(30)31)25-12-26-21(18)34-19(13)24(32)33-8-7-14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3,(H,28,29)(H,30,31)(H,25,26,27).
What are the key properties of 5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 477.50 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21009465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).