methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate

C15H13ClN4O2S2 — CID 18799612

IUPACmethyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2cnc(C(C)Sc3nc(N)cc(Cl)n3)cc12
InChIInChI=1S/C15H13ClN4O2S2/c1-7(24-15-19-12(16)4-13(17)20-15)10-3-8-9(14(21)22-2)6-23-11(8)5-18-10/h3-7H,1-2H3,(H2,17,19,20)
InChIKeyKLPHEYUDWMLVST-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.96
Rot. Bonds4

About methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate

methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18799612) has the molecular formula C15H13ClN4O2S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate
PubChem CID18799612
Molecular FormulaC15H13ClN4O2S2
Molecular Weight380.88 g/mol
Exact Mass380.02
IUPAC Namemethyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2cnc(C(C)Sc3nc(N)cc(Cl)n3)cc12
InChIInChI=1S/C15H13ClN4O2S2/c1-7(24-15-19-12(16)4-13(17)20-15)10-3-8-9(14(21)22-2)6-23-11(8)5-18-10/h3-7H,1-2H3,(H2,17,19,20)
InChIKeyKLPHEYUDWMLVST-UHFFFAOYSA-N
XLogP3.96
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate (CID 18799612) is methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1csc2cnc(C(C)Sc3nc(N)cc(Cl)n3)cc12.
What is the InChIKey of methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is KLPHEYUDWMLVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S2/c1-7(24-15-19-12(16)4-13(17)20-15)10-3-8-9(14(21)22-2)6-23-11(8)5-18-10/h3-7H,1-2H3,(H2,17,19,20).
What are the key properties of methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate?
methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18799612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).