(thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate

C15H19NO3S — CID 175794552

IUPAC(thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate
SMILESCC(=O)[C@H]1C[C@H](C1(C)C)CC(=O)ON=CC2=CC=CS2
InChIInChI=1S/C15H19NO3S/c1-10(17)13-7-11(15(13,2)3)8-14(18)19-16-9-12-5-4-6-20-12/h4-6,9,11,13H,7-8H2,1-3H3/t11-,13+/m0/s1
InChIKeyUTEKOYZFKPDPJB-WCQYABFASA-N
MW293.40 g/mol
LogP3.00
Rot. Bonds6

About (thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate

(thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate (PubChem CID 175794552) has the molecular formula C15H19NO3S and a molecular weight of 293.40 g/mol. Its IUPAC name is (thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate.

Molecular Properties

Compound Name(thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate
PubChem CID175794552
Molecular FormulaC15H19NO3S
Molecular Weight293.40 g/mol
Exact Mass293.11
IUPAC Name(thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate
SMILESCC(=O)[C@H]1C[C@H](C1(C)C)CC(=O)ON=CC2=CC=CS2
InChIInChI=1S/C15H19NO3S/c1-10(17)13-7-11(15(13,2)3)8-14(18)19-16-9-12-5-4-6-20-12/h4-6,9,11,13H,7-8H2,1-3H3/t11-,13+/m0/s1
InChIKeyUTEKOYZFKPDPJB-WCQYABFASA-N
XLogP3.00
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity419

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate?
The IUPAC name of (thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate (CID 175794552) is (thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate.
What is the SMILES notation for (thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate?
The canonical SMILES for (thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate is CC(=O)[C@H]1C[C@H](C1(C)C)CC(=O)ON=CC2=CC=CS2.
What is the InChIKey of (thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate?
The InChIKey is UTEKOYZFKPDPJB-WCQYABFASA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(17)13-7-11(15(13,2)3)8-14(18)19-16-9-12-5-4-6-20-12/h4-6,9,11,13H,7-8H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of (thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate?
(thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate has a molecular weight of 293.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (thiophen-2-ylmethylideneamino) 2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate is sourced from PubChem (CID 175794552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).