methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate

C18H19NO4S — CID 7243526

IUPACmethyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1(c2cccs2)CCOCC1
InChIInChI=1S/C18H19NO4S/c1-22-16(20)13-5-2-3-6-14(13)19-17(21)18(8-10-23-11-9-18)15-7-4-12-24-15/h2-7,12H,8-11H2,1H3,(H,19,21)
InChIKeyDWRAQNGGICQEPW-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.22
Rot. Bonds4

About methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate

methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate (PubChem CID 7243526) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate
PubChem CID7243526
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1(c2cccs2)CCOCC1
InChIInChI=1S/C18H19NO4S/c1-22-16(20)13-5-2-3-6-14(13)19-17(21)18(8-10-23-11-9-18)15-7-4-12-24-15/h2-7,12H,8-11H2,1H3,(H,19,21)
InChIKeyDWRAQNGGICQEPW-UHFFFAOYSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate (CID 7243526) is methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C1(c2cccs2)CCOCC1.
What is the InChIKey of methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate?
The InChIKey is DWRAQNGGICQEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-22-16(20)13-5-2-3-6-14(13)19-17(21)18(8-10-23-11-9-18)15-7-4-12-24-15/h2-7,12H,8-11H2,1H3,(H,19,21).
What are the key properties of methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate?
methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate has a molecular weight of 345.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate is sourced from PubChem (CID 7243526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).