ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate

C21H19N5O3S2 — CID 141299427

IUPACethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Nc2ncc3scc(-c4cccc(NS(C)=O)c4)c3n2)c1
InChIInChI=1S/C21H19N5O3S2/c1-3-29-20(27)14-8-16(10-22-9-14)24-21-23-11-18-19(25-21)17(12-30-18)13-5-4-6-15(7-13)26-31(2)28/h4-12,26H,3H2,1-2H3,(H,23,24,25)
InChIKeySKAPXWJJXYFNRR-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.38
Rot. Bonds7

About ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate

ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate (PubChem CID 141299427) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate
PubChem CID141299427
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Nameethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Nc2ncc3scc(-c4cccc(NS(C)=O)c4)c3n2)c1
InChIInChI=1S/C21H19N5O3S2/c1-3-29-20(27)14-8-16(10-22-9-14)24-21-23-11-18-19(25-21)17(12-30-18)13-5-4-6-15(7-13)26-31(2)28/h4-12,26H,3H2,1-2H3,(H,23,24,25)
InChIKeySKAPXWJJXYFNRR-UHFFFAOYSA-N
XLogP4.38
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate (CID 141299427) is ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cncc(Nc2ncc3scc(-c4cccc(NS(C)=O)c4)c3n2)c1.
What is the InChIKey of ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is SKAPXWJJXYFNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-3-29-20(27)14-8-16(10-22-9-14)24-21-23-11-18-19(25-21)17(12-30-18)13-5-4-6-15(7-13)26-31(2)28/h4-12,26H,3H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate?
ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[7-[3-(methanesulfinamido)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 141299427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).