ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C18H18ClN3O2S — CID 22330479

IUPACethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCc3ccc(Cl)cc3)c2c1C
InChIInChI=1S/C18H18ClN3O2S/c1-4-24-18(23)15-10(2)14-16(21-11(3)22-17(14)25-15)20-9-12-5-7-13(19)8-6-12/h5-8H,4,9H2,1-3H3,(H,20,21,22)
InChIKeyPNMYWIYGOOVQCH-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.75
Rot. Bonds5

About ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 22330479) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID22330479
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Nameethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCc3ccc(Cl)cc3)c2c1C
InChIInChI=1S/C18H18ClN3O2S/c1-4-24-18(23)15-10(2)14-16(21-11(3)22-17(14)25-15)20-9-12-5-7-13(19)8-6-12/h5-8H,4,9H2,1-3H3,(H,20,21,22)
InChIKeyPNMYWIYGOOVQCH-UHFFFAOYSA-N
XLogP4.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 22330479) is ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NCc3ccc(Cl)cc3)c2c1C.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PNMYWIYGOOVQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-4-24-18(23)15-10(2)14-16(21-11(3)22-17(14)25-15)20-9-12-5-7-13(19)8-6-12/h5-8H,4,9H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 375.88 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 22330479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).