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

C23H20ClN3O2S — CID 21012632

IUPACpropan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCc1sc2ncnc(Nc3cccc(C(=O)OC(C)C)c3)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O2S/c1-13(2)29-23(28)16-5-4-6-18(11-16)27-21-20-19(15-7-9-17(24)10-8-15)14(3)30-22(20)26-12-25-21/h4-13H,1-3H3,(H,25,26,27)
InChIKeyYNFAZNYDZZNSSP-UHFFFAOYSA-N
MW437.95 g/mol
LogP6.63
Rot. Bonds5

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

propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 21012632) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID21012632
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Namepropan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCc1sc2ncnc(Nc3cccc(C(=O)OC(C)C)c3)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O2S/c1-13(2)29-23(28)16-5-4-6-18(11-16)27-21-20-19(15-7-9-17(24)10-8-15)14(3)30-22(20)26-12-25-21/h4-13H,1-3H3,(H,25,26,27)
InChIKeyYNFAZNYDZZNSSP-UHFFFAOYSA-N
XLogP6.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012627
propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012642
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
propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012598
5-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009851
propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012634
N-[3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011874
5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21012285
3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 21009748
propan-2-yl 4-(3,5-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998739

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 21012632) is propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate is Cc1sc2ncnc(Nc3cccc(C(=O)OC(C)C)c3)c2c1-c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is YNFAZNYDZZNSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-13(2)29-23(28)16-5-4-6-18(11-16)27-21-20-19(15-7-9-17(24)10-8-15)14(3)30-22(20)26-12-25-21/h4-13H,1-3H3,(H,25,26,27).
What are the key properties of propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 437.95 g/mol, XLogP of 6.63, 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-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 21012632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).