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

C22H19N3O2S — CID 21012634

IUPACpropan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCC(C)OC(=O)c1cccc(Nc2ncnc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C22H19N3O2S/c1-14(2)27-22(26)16-9-6-10-17(11-16)25-20-19-18(15-7-4-3-5-8-15)12-28-21(19)24-13-23-20/h3-14H,1-2H3,(H,23,24,25)
InChIKeyMQCJQIWDTIXVOK-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.67
Rot. Bonds5

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

propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 21012634) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID21012634
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Namepropan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCC(C)OC(=O)c1cccc(Nc2ncnc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C22H19N3O2S/c1-14(2)27-22(26)16-9-6-10-17(11-16)25-20-19-18(15-7-4-3-5-8-15)12-28-21(19)24-13-23-20/h3-14H,1-2H3,(H,23,24,25)
InChIKeyMQCJQIWDTIXVOK-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012627
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
N-[3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 21011861
propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012642
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 44635770
3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 20997842
N-(3-bromophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 21010054
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012632
N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011857

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 21012634) is propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is CC(C)OC(=O)c1cccc(Nc2ncnc3scc(-c4ccccc4)c23)c1.
What is the InChIKey of propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is MQCJQIWDTIXVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14(2)27-22(26)16-9-6-10-17(11-16)25-20-19-18(15-7-4-3-5-8-15)12-28-21(19)24-13-23-20/h3-14H,1-2H3,(H,23,24,25).
What are the key properties of propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 389.48 g/mol, XLogP of 5.67, 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-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 21012634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).