[2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate

C17H24N2O4S — CID 155521173

IUPAC[2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate
SMILESCCCC(=O)OCSc1ccccc1C(=O)N(C)CC(=O)N(C)C
InChIInChI=1S/C17H24N2O4S/c1-5-8-16(21)23-12-24-14-10-7-6-9-13(14)17(22)19(4)11-15(20)18(2)3/h6-7,9-10H,5,8,11-12H2,1-4H3
InChIKeyWUIYNLNZLHCCAR-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.24
Rot. Bonds8

About [2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate

[2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate (PubChem CID 155521173) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate
PubChem CID155521173
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate
SMILESCCCC(=O)OCSc1ccccc1C(=O)N(C)CC(=O)N(C)C
InChIInChI=1S/C17H24N2O4S/c1-5-8-16(21)23-12-24-14-10-7-6-9-13(14)17(22)19(4)11-15(20)18(2)3/h6-7,9-10H,5,8,11-12H2,1-4H3
InChIKeyWUIYNLNZLHCCAR-UHFFFAOYSA-N
XLogP2.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate?
The IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate (CID 155521173) is [2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate.
What is the SMILES notation for [2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate?
The canonical SMILES for [2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate is CCCC(=O)OCSc1ccccc1C(=O)N(C)CC(=O)N(C)C.
What is the InChIKey of [2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate?
The InChIKey is WUIYNLNZLHCCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-5-8-16(21)23-12-24-14-10-7-6-9-13(14)17(22)19(4)11-15(20)18(2)3/h6-7,9-10H,5,8,11-12H2,1-4H3.
What are the key properties of [2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate?
[2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate has a molecular weight of 352.46 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]sulfanylmethyl butanoate is sourced from PubChem (CID 155521173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).