N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide

C26H30N4O4S2 — CID 132838342

IUPACN-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide
SMILESCCCn1c(=O)c(Sc2ccc(NC(C)=O)cc2)c(Sc2ccc(NC(C)=O)cc2)c(=O)n1CCC
InChIInChI=1S/C26H30N4O4S2/c1-5-15-29-25(33)23(35-21-11-7-19(8-12-21)27-17(3)31)24(26(34)30(29)16-6-2)36-22-13-9-20(10-14-22)28-18(4)32/h7-14H,5-6,15-16H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyRTCIJILNWCHAEV-UHFFFAOYSA-N
MW526.68 g/mol
LogP5.05
Rot. Bonds10

About N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide

N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide (PubChem CID 132838342) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide
PubChem CID132838342
Molecular FormulaC26H30N4O4S2
Molecular Weight526.68 g/mol
Exact Mass526.17
IUPAC NameN-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide
SMILESCCCn1c(=O)c(Sc2ccc(NC(C)=O)cc2)c(Sc2ccc(NC(C)=O)cc2)c(=O)n1CCC
InChIInChI=1S/C26H30N4O4S2/c1-5-15-29-25(33)23(35-21-11-7-19(8-12-21)27-17(3)31)24(26(34)30(29)16-6-2)36-22-13-9-20(10-14-22)28-18(4)32/h7-14H,5-6,15-16H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyRTCIJILNWCHAEV-UHFFFAOYSA-N
XLogP5.05
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide (CID 132838342) is N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide is CCCn1c(=O)c(Sc2ccc(NC(C)=O)cc2)c(Sc2ccc(NC(C)=O)cc2)c(=O)n1CCC.
What is the InChIKey of N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide?
The InChIKey is RTCIJILNWCHAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S2/c1-5-15-29-25(33)23(35-21-11-7-19(8-12-21)27-17(3)31)24(26(34)30(29)16-6-2)36-22-13-9-20(10-14-22)28-18(4)32/h7-14H,5-6,15-16H2,1-4H3,(H,27,31)(H,28,32).
What are the key properties of N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide?
N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide has a molecular weight of 526.68 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-acetamidophenyl)sulfanyl-3,6-dioxo-1,2-dipropylpyridazin-4-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 132838342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).