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

C19H21N3O3S2 — CID 11618319

IUPACtert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)OC(C)(C)C)c(N)c23)c1
InChIInChI=1S/C19H21N3O3S2/c1-19(2,3)25-17(23)15-13(20)12-14(10-7-6-8-11(9-10)24-4)21-18(26-5)22-16(12)27-15/h6-9H,20H2,1-5H3
InChIKeyCNMOOUAOQMHVCC-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.63
Rot. Bonds4

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

tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 11618319) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID11618319
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Nametert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)OC(C)(C)C)c(N)c23)c1
InChIInChI=1S/C19H21N3O3S2/c1-19(2,3)25-17(23)15-13(20)12-14(10-7-6-8-11(9-10)24-4)21-18(26-5)22-16(12)27-15/h6-9H,20H2,1-5H3
InChIKeyCNMOOUAOQMHVCC-UHFFFAOYSA-N
XLogP4.63
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate (CID 11618319) is tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is COc1cccc(-c2nc(SC)nc3sc(C(=O)OC(C)(C)C)c(N)c23)c1.
What is the InChIKey of tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CNMOOUAOQMHVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-19(2,3)25-17(23)15-13(20)12-14(10-7-6-8-11(9-10)24-4)21-18(26-5)22-16(12)27-15/h6-9H,20H2,1-5H3.
What are the key properties of tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 11618319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).