N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

C22H22FN3O3S2 — CID 6413621

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22FN3O3S2/c1-2-26(17-11-12-31(28,29)14-17)20(27)13-30-22-19-6-4-3-5-18(19)21(24-25-22)15-7-9-16(23)10-8-15/h3-10,17H,2,11-14H2,1H3
InChIKeyYQDVLLKWGSCEND-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.56
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (PubChem CID 6413621) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
PubChem CID6413621
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22FN3O3S2/c1-2-26(17-11-12-31(28,29)14-17)20(27)13-30-22-19-6-4-3-5-18(19)21(24-25-22)15-7-9-16(23)10-8-15/h3-10,17H,2,11-14H2,1H3
InChIKeyYQDVLLKWGSCEND-UHFFFAOYSA-N
XLogP3.56
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide (CID 6413621) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
The InChIKey is YQDVLLKWGSCEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-2-26(17-11-12-31(28,29)14-17)20(27)13-30-22-19-6-4-3-5-18(19)21(24-25-22)15-7-9-16(23)10-8-15/h3-10,17H,2,11-14H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide has a molecular weight of 459.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide is sourced from PubChem (CID 6413621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).