5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid

C12H13N3O4S2 — CID 24908575

IUPAC5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(CN2CCc3[nH]c(=S)ncc3C2)o1
InChIInChI=1S/C12H13N3O4S2/c16-21(17,18)11-2-1-9(19-11)7-15-4-3-10-8(6-15)5-13-12(20)14-10/h1-2,5H,3-4,6-7H2,(H,13,14,20)(H,16,17,18)
InChIKeyBEMFDFLCOMLDGD-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.54
Rot. Bonds3

About 5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid

5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid (PubChem CID 24908575) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid.

Molecular Properties

Compound Name5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
PubChem CID24908575
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(CN2CCc3[nH]c(=S)ncc3C2)o1
InChIInChI=1S/C12H13N3O4S2/c16-21(17,18)11-2-1-9(19-11)7-15-4-3-10-8(6-15)5-13-12(20)14-10/h1-2,5H,3-4,6-7H2,(H,13,14,20)(H,16,17,18)
InChIKeyBEMFDFLCOMLDGD-UHFFFAOYSA-N
XLogP1.54
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
The IUPAC name of 5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid (CID 24908575) is 5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid.
What is the SMILES notation for 5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
The canonical SMILES for 5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid is O=S(=O)(O)c1ccc(CN2CCc3[nH]c(=S)ncc3C2)o1.
What is the InChIKey of 5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
The InChIKey is BEMFDFLCOMLDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c16-21(17,18)11-2-1-9(19-11)7-15-4-3-10-8(6-15)5-13-12(20)14-10/h1-2,5H,3-4,6-7H2,(H,13,14,20)(H,16,17,18).
What are the key properties of 5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid has a molecular weight of 327.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid is sourced from PubChem (CID 24908575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).