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

C18H19N3O2S — CID 21012642

IUPACpropan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCc1sc2ncnc(Nc3cccc(C(=O)OC(C)C)c3)c2c1C
InChIInChI=1S/C18H19N3O2S/c1-10(2)23-18(22)13-6-5-7-14(8-13)21-16-15-11(3)12(4)24-17(15)20-9-19-16/h5-10H,1-4H3,(H,19,20,21)
InChIKeyGQAXUHYQEGONKM-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.62
Rot. Bonds4

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

propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 21012642) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID21012642
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Namepropan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCc1sc2ncnc(Nc3cccc(C(=O)OC(C)C)c3)c2c1C
InChIInChI=1S/C18H19N3O2S/c1-10(2)23-18(22)13-6-5-7-14(8-13)21-16-15-11(3)12(4)24-17(15)20-9-19-16/h5-10H,1-4H3,(H,19,20,21)
InChIKeyGQAXUHYQEGONKM-UHFFFAOYSA-N
XLogP4.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.62
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
propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012632
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 2791328
propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012634
dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 21009163
N-(3-fluorophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 769518
5,6-dimethyl-N-phenylthieno[2,3-d]pyrimidin-4-amine
CID 835079
propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514
propan-2-yl 4-(3,5-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998739
2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 21011798
propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012598
propan-2-yl 3-[(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 7729770

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 21012642) is propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is Cc1sc2ncnc(Nc3cccc(C(=O)OC(C)C)c3)c2c1C.
What is the InChIKey of propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is GQAXUHYQEGONKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-10(2)23-18(22)13-6-5-7-14(8-13)21-16-15-11(3)12(4)24-17(15)20-9-19-16/h5-10H,1-4H3,(H,19,20,21).
What are the key properties of propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 341.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 21012642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).