3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid

C24H35N5O7S4 — CID 90931722

IUPAC3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid
SMILESCCN1C(=C=Cc2c(S)n(CCCS(=O)(=O)O)c(=O)n(CCCS(=O)(=O)O)c2=S)N(CC)c2c1cc(C)n2CC
InChIInChI=1S/C24H35N5O7S4/c1-5-25-17(4)16-19-21(25)27(7-3)20(26(19)6-2)11-10-18-22(37)28(12-8-14-39(31,32)33)24(30)29(23(18)38)13-9-15-40(34,35)36/h10,16,37H,5-9,12-15H2,1-4H3,(H,31,32,33)(H,34,35,36)
InChIKeyATENNBVBMXKDMU-UHFFFAOYSA-N
MW633.84 g/mol
LogP3.17
Rot. Bonds12

About 3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid

3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid (PubChem CID 90931722) has the molecular formula C24H35N5O7S4 and a molecular weight of 633.84 g/mol. Its IUPAC name is 3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid
PubChem CID90931722
Molecular FormulaC24H35N5O7S4
Molecular Weight633.84 g/mol
Exact Mass633.14
IUPAC Name3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid
SMILESCCN1C(=C=Cc2c(S)n(CCCS(=O)(=O)O)c(=O)n(CCCS(=O)(=O)O)c2=S)N(CC)c2c1cc(C)n2CC
InChIInChI=1S/C24H35N5O7S4/c1-5-25-17(4)16-19-21(25)27(7-3)20(26(19)6-2)11-10-18-22(37)28(12-8-14-39(31,32)33)24(30)29(23(18)38)13-9-15-40(34,35)36/h10,16,37H,5-9,12-15H2,1-4H3,(H,31,32,33)(H,34,35,36)
InChIKeyATENNBVBMXKDMU-UHFFFAOYSA-N
XLogP3.17
TPSA147.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid (CID 90931722) is 3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid is CCN1C(=C=Cc2c(S)n(CCCS(=O)(=O)O)c(=O)n(CCCS(=O)(=O)O)c2=S)N(CC)c2c1cc(C)n2CC.
What is the InChIKey of 3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid?
The InChIKey is ATENNBVBMXKDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O7S4/c1-5-25-17(4)16-19-21(25)27(7-3)20(26(19)6-2)11-10-18-22(37)28(12-8-14-39(31,32)33)24(30)29(23(18)38)13-9-15-40(34,35)36/h10,16,37H,5-9,12-15H2,1-4H3,(H,31,32,33)(H,34,35,36).
What are the key properties of 3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid?
3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid has a molecular weight of 633.84 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethenyl]pyrimidin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 90931722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).