3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid

C15H13N3O2S — CID 63795475

IUPAC3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNc2ncnc3sccc23)c1
InChIInChI=1S/C15H13N3O2S/c19-15(20)11-3-1-2-10(8-11)4-6-16-13-12-5-7-21-14(12)18-9-17-13/h1-3,5,7-9H,4,6H2,(H,19,20)(H,16,17,18)
InChIKeyZMMLFCMLMMYVJG-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.04
Rot. Bonds5

About 3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid

3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid (PubChem CID 63795475) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid
PubChem CID63795475
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNc2ncnc3sccc23)c1
InChIInChI=1S/C15H13N3O2S/c19-15(20)11-3-1-2-10(8-11)4-6-16-13-12-5-7-21-14(12)18-9-17-13/h1-3,5,7-9H,4,6H2,(H,19,20)(H,16,17,18)
InChIKeyZMMLFCMLMMYVJG-UHFFFAOYSA-N
XLogP3.04
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]phenol
CID 47060280
2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl carbamate
CID 83204037
3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
CID 136958923
2-methoxy-5-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide
CID 133423878
N-[2-(2-fluorophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 43087172
3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
CID 63187651
1-pyrrolidin-1-yl-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-1-one
CID 39948758
N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine;dihydrochloride
CID 122163962
3-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid
CID 61395660
3-[2-[(5-cyano-2-pyridinyl)amino]ethyl]benzoic acid
CID 63795126
3-[2-(pyridin-4-ylamino)ethyl]benzoic acid
CID 55236658
2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid
CID 61265918

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid (CID 63795475) is 3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid is O=C(O)c1cccc(CCNc2ncnc3sccc23)c1.
What is the InChIKey of 3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid?
The InChIKey is ZMMLFCMLMMYVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-15(20)11-3-1-2-10(8-11)4-6-16-13-12-5-7-21-14(12)18-9-17-13/h1-3,5,7-9H,4,6H2,(H,19,20)(H,16,17,18).
What are the key properties of 3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid?
3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid has a molecular weight of 299.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]benzoic acid is sourced from PubChem (CID 63795475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).