4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid

C14H19NO4S — CID 21183840

IUPAC4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid
SMILESCCCN(CCC)c1ccc(C(=O)CC(=O)C(=O)O)s1
InChIInChI=1S/C14H19NO4S/c1-3-7-15(8-4-2)13-6-5-12(20-13)10(16)9-11(17)14(18)19/h5-6H,3-4,7-9H2,1-2H3,(H,18,19)
InChIKeyRMFMKPJWYPNFHM-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.60
Rot. Bonds9

About 4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid

4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid (PubChem CID 21183840) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid
PubChem CID21183840
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid
SMILESCCCN(CCC)c1ccc(C(=O)CC(=O)C(=O)O)s1
InChIInChI=1S/C14H19NO4S/c1-3-7-15(8-4-2)13-6-5-12(20-13)10(16)9-11(17)14(18)19/h5-6H,3-4,7-9H2,1-2H3,(H,18,19)
InChIKeyRMFMKPJWYPNFHM-UHFFFAOYSA-N
XLogP2.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid (CID 21183840) is 4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid is CCCN(CCC)c1ccc(C(=O)CC(=O)C(=O)O)s1.
What is the InChIKey of 4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid?
The InChIKey is RMFMKPJWYPNFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-7-15(8-4-2)13-6-5-12(20-13)10(16)9-11(17)14(18)19/h5-6H,3-4,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid?
4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dipropylamino)thiophen-2-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 21183840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).