propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C15H18Cl3NO3S — CID 3299512

IUPACpropyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc2c1CCCCC2
InChIInChI=1S/C15H18Cl3NO3S/c1-2-8-22-13(20)11-9-6-4-3-5-7-10(9)23-12(11)19-14(21)15(16,17)18/h2-8H2,1H3,(H,19,21)
InChIKeyCOFUWXNZNUYEKS-UHFFFAOYSA-N
MW398.74 g/mol
LogP4.89
Rot. Bonds4

About propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3299512) has the molecular formula C15H18Cl3NO3S and a molecular weight of 398.74 g/mol. Its IUPAC name is propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID3299512
Molecular FormulaC15H18Cl3NO3S
Molecular Weight398.74 g/mol
Exact Mass397.01
IUPAC Namepropyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc2c1CCCCC2
InChIInChI=1S/C15H18Cl3NO3S/c1-2-8-22-13(20)11-9-6-4-3-5-7-10(9)23-12(11)19-14(21)15(16,17)18/h2-8H2,1H3,(H,19,21)
InChIKeyCOFUWXNZNUYEKS-UHFFFAOYSA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.74
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
propyl 2-[(2,2-dichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4205068
propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3323507
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079
propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3368502
propyl 2-(heptanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3608973
propyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4167613
propyl 2-[(4-phenylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5068860
propyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4551419
propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4230214
propyl 2-[(3,5-dinitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3302037
propyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3665970

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3299512) is propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc2c1CCCCC2.
What is the InChIKey of propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is COFUWXNZNUYEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3NO3S/c1-2-8-22-13(20)11-9-6-4-3-5-7-10(9)23-12(11)19-14(21)15(16,17)18/h2-8H2,1H3,(H,19,21).
What are the key properties of propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 398.74 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3299512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).