methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate

C17H13N3O3S — CID 3244067

IUPACmethyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C17H13N3O3S/c1-23-17(22)13-8-11-5-7-24-16(11)20(13)10-12-9-15(21)19-6-3-2-4-14(19)18-12/h2-9H,10H2,1H3
InChIKeyIUIWMEZUIHPXDC-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.55
Rot. Bonds3

About methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate

methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 3244067) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID3244067
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Namemethyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C17H13N3O3S/c1-23-17(22)13-8-11-5-7-24-16(11)20(13)10-12-9-15(21)19-6-3-2-4-14(19)18-12/h2-9H,10H2,1H3
InChIKeyIUIWMEZUIHPXDC-UHFFFAOYSA-N
XLogP2.55
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 3244067) is methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate is COC(=O)c1cc2ccsc2n1Cc1cc(=O)n2ccccc2n1.
What is the InChIKey of methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is IUIWMEZUIHPXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-23-17(22)13-8-11-5-7-24-16(11)20(13)10-12-9-15(21)19-6-3-2-4-14(19)18-12/h2-9H,10H2,1H3.
What are the key properties of methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate?
methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 339.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3244067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).