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

C17H17N3O3S2 — CID 11703514

IUPACethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SC)nc(-c3cccc(OC)c3)c2c1N
InChIInChI=1S/C17H17N3O3S2/c1-4-23-16(21)14-12(18)11-13(9-6-5-7-10(8-9)22-2)19-17(24-3)20-15(11)25-14/h5-8H,4,18H2,1-3H3
InChIKeyHSQLIQNRPIMMEP-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.85
Rot. Bonds5

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

ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 11703514) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID11703514
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Nameethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SC)nc(-c3cccc(OC)c3)c2c1N
InChIInChI=1S/C17H17N3O3S2/c1-4-23-16(21)14-12(18)11-13(9-6-5-7-10(8-9)22-2)19-17(24-3)20-15(11)25-14/h5-8H,4,18H2,1-3H3
InChIKeyHSQLIQNRPIMMEP-UHFFFAOYSA-N
XLogP3.85
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (CID 11703514) is ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SC)nc(-c3cccc(OC)c3)c2c1N.
What is the InChIKey of ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HSQLIQNRPIMMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-4-23-16(21)14-12(18)11-13(9-6-5-7-10(8-9)22-2)19-17(24-3)20-15(11)25-14/h5-8H,4,18H2,1-3H3.
What are the key properties of ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 375.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 11703514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).