[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate

C24H20N2O4S2 — CID 46644464

IUPAC[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC(=O)NCc1ccc(C(=O)C(C)OC(=O)c2ccccc2Sc2ccccc2C#N)s1
InChIInChI=1S/C24H20N2O4S2/c1-15(23(28)22-12-11-18(31-22)14-26-16(2)27)30-24(29)19-8-4-6-10-21(19)32-20-9-5-3-7-17(20)13-25/h3-12,15H,14H2,1-2H3,(H,26,27)
InChIKeyHTOYKFSHFXQSPS-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.84
Rot. Bonds8

About [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 46644464) has the molecular formula C24H20N2O4S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID46644464
Molecular FormulaC24H20N2O4S2
Molecular Weight464.57 g/mol
Exact Mass464.09
IUPAC Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC(=O)NCc1ccc(C(=O)C(C)OC(=O)c2ccccc2Sc2ccccc2C#N)s1
InChIInChI=1S/C24H20N2O4S2/c1-15(23(28)22-12-11-18(31-22)14-26-16(2)27)30-24(29)19-8-4-6-10-21(19)32-20-9-5-3-7-17(20)13-25/h3-12,15H,14H2,1-2H3,(H,26,27)
InChIKeyHTOYKFSHFXQSPS-UHFFFAOYSA-N
XLogP4.84
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 41082501
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46644555
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 46645247
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 46644670
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55448922
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4845878
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832672
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7414672
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 46644651
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4842408
[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 25372727
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877

Frequently Asked Questions

What is the IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 46644464) is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate is CC(=O)NCc1ccc(C(=O)C(C)OC(=O)c2ccccc2Sc2ccccc2C#N)s1.
What is the InChIKey of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is HTOYKFSHFXQSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-15(23(28)22-12-11-18(31-22)14-26-16(2)27)30-24(29)19-8-4-6-10-21(19)32-20-9-5-3-7-17(20)13-25/h3-12,15H,14H2,1-2H3,(H,26,27).
What are the key properties of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate?
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 464.57 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 46644464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).