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

C22H31N5O7S4 — CID 136648704

IUPAC3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid
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)
InChIKeyFBXXSZYQHNBKOY-UHFFFAOYSA-N
MW605.79 g/mol
LogP2.89
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-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid

3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid (PubChem CID 136648704) has the molecular formula C22H31N5O7S4 and a molecular weight of 605.79 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-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid.

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-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid
PubChem CID136648704
Molecular FormulaC22H31N5O7S4
Molecular Weight605.79 g/mol
Exact Mass605.11
IUPAC Name3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid
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)
InChIKeyFBXXSZYQHNBKOY-UHFFFAOYSA-N
XLogP2.89
TPSA158.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.79
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid?
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-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid (CID 136648704) is 3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid.
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-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid?
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-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid 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-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid?
The InChIKey is FBXXSZYQHNBKOY-UHFFFAOYSA-N. 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).
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-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid?
3-[5-[2-(3,4-diethyl-5-methylpyrrolo[2,3-d]imidazol-2-yl)ethenyl]-2-oxo-6-sulfanyl-4-sulfanylidene-3-(3-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid has a molecular weight of 605.79 g/mol, XLogP of 2.89, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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-sulfopropyl)pyrimidin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 136648704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).