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

C22H19N3O2S — CID 21011004

IUPACmethyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCc1ccc(-c2csc3ncnc(Nc4ccccc4C(=O)OC)c23)cc1
InChIInChI=1S/C22H19N3O2S/c1-3-14-8-10-15(11-9-14)17-12-28-21-19(17)20(23-13-24-21)25-18-7-5-4-6-16(18)22(26)27-2/h4-13H,3H2,1-2H3,(H,23,24,25)
InChIKeyBKDALSUMSLBTRC-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.45
Rot. Bonds5

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

methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 21011004) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID21011004
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Namemethyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCc1ccc(-c2csc3ncnc(Nc4ccccc4C(=O)OC)c23)cc1
InChIInChI=1S/C22H19N3O2S/c1-3-14-8-10-15(11-9-14)17-12-28-21-19(17)20(23-13-24-21)25-18-7-5-4-6-16(18)22(26)27-2/h4-13H,3H2,1-2H3,(H,23,24,25)
InChIKeyBKDALSUMSLBTRC-UHFFFAOYSA-N
XLogP5.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011006
3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid
CID 21012436
N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide
CID 21010398
methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 22544319
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
5-(4-fluorophenyl)-N-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 1194680
4-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28840699
5-(3,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010561
methyl 2-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1156706
methyl 5-[[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-2-methoxybenzoate
CID 18282558
2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid
CID 82022263
5-(4-ethylphenyl)-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21012287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 21011004) is methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate is CCc1ccc(-c2csc3ncnc(Nc4ccccc4C(=O)OC)c23)cc1.
What is the InChIKey of methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is BKDALSUMSLBTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-3-14-8-10-15(11-9-14)17-12-28-21-19(17)20(23-13-24-21)25-18-7-5-4-6-16(18)22(26)27-2/h4-13H,3H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 389.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 21011004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).