1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C14H17Cl2NO4S — CID 120700132

IUPAC1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(Cl)sc2Cl)(C(=O)O)C1(C)C
InChIInChI=1S/C14H17Cl2NO4S/c1-4-21-8-6-14(12(19)20,13(8,2)3)17-11(18)7-5-9(15)22-10(7)16/h5,8H,4,6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZITZLEUGDSBDIN-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.44
Rot. Bonds5

About 1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700132) has the molecular formula C14H17Cl2NO4S and a molecular weight of 366.27 g/mol. Its IUPAC name is 1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700132
Molecular FormulaC14H17Cl2NO4S
Molecular Weight366.27 g/mol
Exact Mass365.03
IUPAC Name1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(Cl)sc2Cl)(C(=O)O)C1(C)C
InChIInChI=1S/C14H17Cl2NO4S/c1-4-21-8-6-14(12(19)20,13(8,2)3)17-11(18)7-5-9(15)22-10(7)16/h5,8H,4,6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZITZLEUGDSBDIN-UHFFFAOYSA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700132) is 1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cc(Cl)sc2Cl)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is ZITZLEUGDSBDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4S/c1-4-21-8-6-14(12(19)20,13(8,2)3)17-11(18)7-5-9(15)22-10(7)16/h5,8H,4,6H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 366.27 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).