2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid

C18H17N3O4S — CID 82022263

IUPAC2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid
SMILESCCc1ccc(-c2csc3ncnc(NC(CC(=O)O)C(=O)O)c23)cc1
InChIInChI=1S/C18H17N3O4S/c1-2-10-3-5-11(6-4-10)12-8-26-17-15(12)16(19-9-20-17)21-13(18(24)25)7-14(22)23/h3-6,8-9,13H,2,7H2,1H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyPYAWCLNWOXOUQL-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.26
Rot. Bonds7

About 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid

2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid (PubChem CID 82022263) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid
PubChem CID82022263
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid
SMILESCCc1ccc(-c2csc3ncnc(NC(CC(=O)O)C(=O)O)c23)cc1
InChIInChI=1S/C18H17N3O4S/c1-2-10-3-5-11(6-4-10)12-8-26-17-15(12)16(19-9-20-17)21-13(18(24)25)7-14(22)23/h3-6,8-9,13H,2,7H2,1H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyPYAWCLNWOXOUQL-UHFFFAOYSA-N
XLogP3.26
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid with MolForge

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Related Compounds

4-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
CID 3151032
4-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28840699
2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 4076019
5-amino-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 82022196
3-(1H-imidazol-5-yl)-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 82022252
3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid
CID 21012436
methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011004
5-(4-ethylphenyl)-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21012287
N-[(2R)-butan-2-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 92725820
2-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 21009469
4-methyl-2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
CID 122062465
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28841900

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid?
The IUPAC name of 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid (CID 82022263) is 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid is CCc1ccc(-c2csc3ncnc(NC(CC(=O)O)C(=O)O)c23)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid?
The InChIKey is PYAWCLNWOXOUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-2-10-3-5-11(6-4-10)12-8-26-17-15(12)16(19-9-20-17)21-13(18(24)25)7-14(22)23/h3-6,8-9,13H,2,7H2,1H3,(H,22,23)(H,24,25)(H,19,20,21).
What are the key properties of 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid?
2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid has a molecular weight of 371.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid is sourced from PubChem (CID 82022263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).