1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C16H22ClNO4S — CID 120700609

IUPAC1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CCc2ccc(Cl)s2)(C(=O)O)C1(C)C
InChIInChI=1S/C16H22ClNO4S/c1-4-22-11-9-16(14(20)21,15(11,2)3)18-13(19)8-6-10-5-7-12(17)23-10/h5,7,11H,4,6,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUQVUVFQZPUDYIL-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.11
Rot. Bonds7

About 1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700609) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700609
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Name1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CCc2ccc(Cl)s2)(C(=O)O)C1(C)C
InChIInChI=1S/C16H22ClNO4S/c1-4-22-11-9-16(14(20)21,15(11,2)3)18-13(19)8-6-10-5-7-12(17)23-10/h5,7,11H,4,6,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUQVUVFQZPUDYIL-UHFFFAOYSA-N
XLogP3.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700609) is 1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CCc2ccc(Cl)s2)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is UQVUVFQZPUDYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-4-22-11-9-16(14(20)21,15(11,2)3)18-13(19)8-6-10-5-7-12(17)23-10/h5,7,11H,4,6,8-9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 359.88 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).