3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate

C22H29N5O7S4-2 — CID 159319902

IUPAC3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate
SMILESCCn1c(C)cc2nc(C=Cc3c(S)n(CCCS(=O)(=O)[O-])c(=O)n(CCCS(=O)(=O)[O-])c3=S)n(CC)c21
InChIInChI=1S/C22H31N5O7S4/c1-4-24-15(3)14-17-19(24)25(5-2)18(23-17)9-8-16-20(35)26(10-6-12-37(29,30)31)22(28)27(21(16)36)11-7-13-38(32,33)34/h8-9,14,35H,4-7,10-13H2,1-3H3,(H,29,30,31)(H,32,33,34)/p-2
InChIKeyFBXXSZYQHNBKOY-UHFFFAOYSA-L
MW603.77 g/mol
LogP2.21
Rot. Bonds12

About 3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate

3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate (PubChem CID 159319902) has the molecular formula C22H29N5O7S4-2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate
PubChem CID159319902
Molecular FormulaC22H29N5O7S4-2
Molecular Weight603.77 g/mol
Exact Mass603.10
IUPAC Name3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate
SMILESCCn1c(C)cc2nc(C=Cc3c(S)n(CCCS(=O)(=O)[O-])c(=O)n(CCCS(=O)(=O)[O-])c3=S)n(CC)c21
InChIInChI=1S/C22H31N5O7S4/c1-4-24-15(3)14-17-19(24)25(5-2)18(23-17)9-8-16-20(35)26(10-6-12-37(29,30)31)22(28)27(21(16)36)11-7-13-38(32,33)34/h8-9,14,35H,4-7,10-13H2,1-3H3,(H,29,30,31)(H,32,33,34)/p-2
InChIKeyFBXXSZYQHNBKOY-UHFFFAOYSA-L
XLogP2.21
TPSA164.08 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate (CID 159319902) is 3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate is CCn1c(C)cc2nc(C=Cc3c(S)n(CCCS(=O)(=O)[O-])c(=O)n(CCCS(=O)(=O)[O-])c3=S)n(CC)c21.
What is the InChIKey of 3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate?
The InChIKey is FBXXSZYQHNBKOY-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H31N5O7S4/c1-4-24-15(3)14-17-19(24)25(5-2)18(23-17)9-8-16-20(35)26(10-6-12-37(29,30)31)22(28)27(21(16)36)11-7-13-38(32,33)34/h8-9,14,35H,4-7,10-13H2,1-3H3,(H,29,30,31)(H,32,33,34)/p-2.
What are the key properties of 3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate?
3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate has a molecular weight of 603.77 g/mol, XLogP of 2.21, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfonatopropyl)pyrimidin-1-yl]propane-1-sulfonate is sourced from PubChem (CID 159319902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).