[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate

C32H34N6O6S4 — CID 135475810

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC(=O)Oc5ccc(-c6cc(=S)ss6)cc5)CC4)ccc3OCC)nc12
InChIInChI=1S/C32H34N6O6S4/c1-4-6-24-29-30(36(3)35-24)32(40)34-31(33-29)23-17-22(11-12-25(23)43-5-2)48(41,42)38-15-13-37(14-16-38)19-27(39)44-21-9-7-20(8-10-21)26-18-28(45)47-46-26/h7-12,17-18H,4-6,13-16,19H2,1-3H3,(H,33,34,40)
InChIKeyUZQPSAYMKMLQQX-UHFFFAOYSA-N
MW726.93 g/mol
LogP5.11
Rot. Bonds11

About [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate (PubChem CID 135475810) has the molecular formula C32H34N6O6S4 and a molecular weight of 726.93 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate
PubChem CID135475810
Molecular FormulaC32H34N6O6S4
Molecular Weight726.93 g/mol
Exact Mass726.14
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC(=O)Oc5ccc(-c6cc(=S)ss6)cc5)CC4)ccc3OCC)nc12
InChIInChI=1S/C32H34N6O6S4/c1-4-6-24-29-30(36(3)35-24)32(40)34-31(33-29)23-17-22(11-12-25(23)43-5-2)48(41,42)38-15-13-37(14-16-38)19-27(39)44-21-9-7-20(8-10-21)26-18-28(45)47-46-26/h7-12,17-18H,4-6,13-16,19H2,1-3H3,(H,33,34,40)
InChIKeyUZQPSAYMKMLQQX-UHFFFAOYSA-N
XLogP5.11
TPSA139.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.93
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate 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 [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate (CID 135475810) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC(=O)Oc5ccc(-c6cc(=S)ss6)cc5)CC4)ccc3OCC)nc12.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate?
The InChIKey is UZQPSAYMKMLQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O6S4/c1-4-6-24-29-30(36(3)35-24)32(40)34-31(33-29)23-17-22(11-12-25(23)43-5-2)48(41,42)38-15-13-37(14-16-38)19-27(39)44-21-9-7-20(8-10-21)26-18-28(45)47-46-26/h7-12,17-18H,4-6,13-16,19H2,1-3H3,(H,33,34,40).
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate has a molecular weight of 726.93 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 135475810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).