2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid

C16H14ClN3O2S — CID 82066106

IUPAC2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
SMILESCc1sc2nc(Cl)nc(Nc3ccc(CC(=O)O)cc3)c2c1C
InChIInChI=1S/C16H14ClN3O2S/c1-8-9(2)23-15-13(8)14(19-16(17)20-15)18-11-5-3-10(4-6-11)7-12(21)22/h3-6H,7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyNCQVQYHVZVBQKL-UHFFFAOYSA-N
MW347.83 g/mol
LogP4.33
Rot. Bonds4

About 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid

2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid (PubChem CID 82066106) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
PubChem CID82066106
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
SMILESCc1sc2nc(Cl)nc(Nc3ccc(CC(=O)O)cc3)c2c1C
InChIInChI=1S/C16H14ClN3O2S/c1-8-9(2)23-15-13(8)14(19-16(17)20-15)18-11-5-3-10(4-6-11)7-12(21)22/h3-6H,7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyNCQVQYHVZVBQKL-UHFFFAOYSA-N
XLogP4.33
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 82066014
3-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 93214059
2-[4-[(2-chloroquinazolin-4-yl)amino]phenyl]acetic acid
CID 22693237
2-ethyl-N-(4-ethylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965406
4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855407
4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 28851372
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471
2-chloro-N-[(4-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 18460355
N,N-dimethyl-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 9184743
2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964603
2-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 82066585
2-chloro-N-[(2-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 82066631

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid (CID 82066106) is 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid is Cc1sc2nc(Cl)nc(Nc3ccc(CC(=O)O)cc3)c2c1C.
What is the InChIKey of 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The InChIKey is NCQVQYHVZVBQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-8-9(2)23-15-13(8)14(19-16(17)20-15)18-11-5-3-10(4-6-11)7-12(21)22/h3-6H,7H2,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid has a molecular weight of 347.83 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 82066106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).