methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate

C17H18N3O5S+ — CID 73452512

IUPACmethyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSC2=C(C)C=NC3=[N+](C)C(=O)N(C)C(=O)C23)o1
InChIInChI=1S/C17H18N3O5S/c1-9-7-18-14-12(15(21)20(3)17(23)19(14)2)13(9)26-8-10-5-6-11(25-10)16(22)24-4/h5-7,12H,8H2,1-4H3/q+1
InChIKeyHLFPBUOYLBQUPV-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.91
Rot. Bonds4

About methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 73452512) has the molecular formula C17H18N3O5S+ and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID73452512
Molecular FormulaC17H18N3O5S+
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC Namemethyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSC2=C(C)C=NC3=[N+](C)C(=O)N(C)C(=O)C23)o1
InChIInChI=1S/C17H18N3O5S/c1-9-7-18-14-12(15(21)20(3)17(23)19(14)2)13(9)26-8-10-5-6-11(25-10)16(22)24-4/h5-7,12H,8H2,1-4H3/q+1
InChIKeyHLFPBUOYLBQUPV-UHFFFAOYSA-N
XLogP1.91
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate (CID 73452512) is methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSC2=C(C)C=NC3=[N+](C)C(=O)N(C)C(=O)C23)o1.
What is the InChIKey of methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is HLFPBUOYLBQUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3O5S/c1-9-7-18-14-12(15(21)20(3)17(23)19(14)2)13(9)26-8-10-5-6-11(25-10)16(22)24-4/h5-7,12H,8H2,1-4H3/q+1.
What are the key properties of methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 73452512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).