4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid

C18H19NO5S — CID 2814701

IUPAC4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid
SMILESCCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CCC(=O)O)s1
InChIInChI=1S/C18H19NO5S/c1-3-13-10-14(17(23)11-4-6-12(24-2)7-5-11)18(25-13)19-15(20)8-9-16(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNBNGRSKDTGQTBE-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.35
Rot. Bonds8

About 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid

4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 2814701) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid
PubChem CID2814701
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid
SMILESCCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CCC(=O)O)s1
InChIInChI=1S/C18H19NO5S/c1-3-13-10-14(17(23)11-4-6-12(24-2)7-5-11)18(25-13)19-15(20)8-9-16(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNBNGRSKDTGQTBE-UHFFFAOYSA-N
XLogP3.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid (CID 2814701) is 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid is CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CCC(=O)O)s1.
What is the InChIKey of 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is NBNGRSKDTGQTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-13-10-14(17(23)11-4-6-12(24-2)7-5-11)18(25-13)19-15(20)8-9-16(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid?
4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 361.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 2814701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).