propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate

C23H21N3O2S — CID 21012627

IUPACpropan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCc1sc2ncnc(Nc3cccc(C(=O)OC(C)C)c3)c2c1-c1ccccc1
InChIInChI=1S/C23H21N3O2S/c1-14(2)28-23(27)17-10-7-11-18(12-17)26-21-20-19(16-8-5-4-6-9-16)15(3)29-22(20)25-13-24-21/h4-14H,1-3H3,(H,24,25,26)
InChIKeyLESOWAFGEUPNIY-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.98
Rot. Bonds5

About propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate

propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 21012627) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID21012627
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Namepropan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCc1sc2ncnc(Nc3cccc(C(=O)OC(C)C)c3)c2c1-c1ccccc1
InChIInChI=1S/C23H21N3O2S/c1-14(2)28-23(27)17-10-7-11-18(12-17)26-21-20-19(16-8-5-4-6-9-16)15(3)29-22(20)25-13-24-21/h4-14H,1-3H3,(H,24,25,26)
InChIKeyLESOWAFGEUPNIY-UHFFFAOYSA-N
XLogP5.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012632
propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012642
propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012634
3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 21009748
propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012598
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 2791328
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471
N-[3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011874
N-(4-methoxyphenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 18593654
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012237
5-(4-chlorophenyl)-N-(3-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010171
5-(4-chlorophenyl)-N-(3-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010083

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 21012627) is propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is Cc1sc2ncnc(Nc3cccc(C(=O)OC(C)C)c3)c2c1-c1ccccc1.
What is the InChIKey of propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is LESOWAFGEUPNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-14(2)28-23(27)17-10-7-11-18(12-17)26-21-20-19(16-8-5-4-6-9-16)15(3)29-22(20)25-13-24-21/h4-14H,1-3H3,(H,24,25,26).
What are the key properties of propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 403.51 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 21012627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).