methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate

C14H11N3O2S — CID 2453988

IUPACmethyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIInChI=1S/C14H11N3O2S/c1-19-14(18)9-2-4-10(5-3-9)17-12-11-6-7-20-13(11)16-8-15-12/h2-8H,1H3,(H,15,16,17)
InChIKeyOEVAGSFZEOUFHT-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.22
Rot. Bonds3

About methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate

methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate (PubChem CID 2453988) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
PubChem CID2453988
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Namemethyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIInChI=1S/C14H11N3O2S/c1-19-14(18)9-2-4-10(5-3-9)17-12-11-6-7-20-13(11)16-8-15-12/h2-8H,1H3,(H,15,16,17)
InChIKeyOEVAGSFZEOUFHT-UHFFFAOYSA-N
XLogP3.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]cyclopropanecarboxamide
CID 26040319
ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate
CID 122193760
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
4-butoxy-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
CID 7615356
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 82066170
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
N-naphthalen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 2495547
3-propan-2-yloxy-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzamide
CID 16731273
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860

Frequently Asked Questions

What is the IUPAC name of methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate?
The IUPAC name of methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate (CID 2453988) is methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate.
What is the SMILES notation for methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate?
The canonical SMILES for methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate is COC(=O)c1ccc(Nc2ncnc3sccc23)cc1.
What is the InChIKey of methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate?
The InChIKey is OEVAGSFZEOUFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-19-14(18)9-2-4-10(5-3-9)17-12-11-6-7-20-13(11)16-8-15-12/h2-8H,1H3,(H,15,16,17).
What are the key properties of methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate?
methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate has a molecular weight of 285.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoate is sourced from PubChem (CID 2453988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).