[(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate

C18H19NO5S — CID 141027096

IUPAC[(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate
SMILESCCOC(=O)CC(NOC(=O)c1ccc(C)cc1)C(=O)c1ccsc1
InChIInChI=1S/C18H19NO5S/c1-3-23-16(20)10-15(17(21)14-8-9-25-11-14)19-24-18(22)13-6-4-12(2)5-7-13/h4-9,11,15,19H,3,10H2,1-2H3
InChIKeyVPXOCHSAVBDGNS-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.92
Rot. Bonds8

About [(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate

[(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate (PubChem CID 141027096) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate
PubChem CID141027096
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate
SMILESCCOC(=O)CC(NOC(=O)c1ccc(C)cc1)C(=O)c1ccsc1
InChIInChI=1S/C18H19NO5S/c1-3-23-16(20)10-15(17(21)14-8-9-25-11-14)19-24-18(22)13-6-4-12(2)5-7-13/h4-9,11,15,19H,3,10H2,1-2H3
InChIKeyVPXOCHSAVBDGNS-UHFFFAOYSA-N
XLogP2.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate?
The IUPAC name of [(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate (CID 141027096) is [(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate.
What is the SMILES notation for [(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate?
The canonical SMILES for [(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate is CCOC(=O)CC(NOC(=O)c1ccc(C)cc1)C(=O)c1ccsc1.
What is the InChIKey of [(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate?
The InChIKey is VPXOCHSAVBDGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-23-16(20)10-15(17(21)14-8-9-25-11-14)19-24-18(22)13-6-4-12(2)5-7-13/h4-9,11,15,19H,3,10H2,1-2H3.
What are the key properties of [(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate?
[(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate has a molecular weight of 361.42 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethoxy-1,4-dioxo-1-thiophen-3-ylbutan-2-yl)amino] 4-methylbenzoate is sourced from PubChem (CID 141027096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).