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

C16H14ClN3O2S2 — CID 1034598

IUPACethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SC)nc(-c3ccc(Cl)cc3)c2c1N
InChIInChI=1S/C16H14ClN3O2S2/c1-3-22-15(21)13-11(18)10-12(8-4-6-9(17)7-5-8)19-16(23-2)20-14(10)24-13/h4-7H,3,18H2,1-2H3
InChIKeyWBHAVSVGRMCIOI-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.49
Rot. Bonds4

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

ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1034598) has the molecular formula C16H14ClN3O2S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1034598
Molecular FormulaC16H14ClN3O2S2
Molecular Weight379.89 g/mol
Exact Mass379.02
IUPAC Nameethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SC)nc(-c3ccc(Cl)cc3)c2c1N
InChIInChI=1S/C16H14ClN3O2S2/c1-3-22-15(21)13-11(18)10-12(8-4-6-9(17)7-5-8)19-16(23-2)20-14(10)24-13/h4-7H,3,18H2,1-2H3
InChIKeyWBHAVSVGRMCIOI-UHFFFAOYSA-N
XLogP4.49
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (CID 1034598) is ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SC)nc(-c3ccc(Cl)cc3)c2c1N.
What is the InChIKey of ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WBHAVSVGRMCIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S2/c1-3-22-15(21)13-11(18)10-12(8-4-6-9(17)7-5-8)19-16(23-2)20-14(10)24-13/h4-7H,3,18H2,1-2H3.
What are the key properties of ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 379.89 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-(4-chlorophenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1034598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).