propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H21F4NO4S — CID 5051542

IUPACpropan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)sc2c1CCCC2
InChIInChI=1S/C21H21F4NO4S/c1-11(2)29-19(28)16-14-8-3-4-9-15(14)31-18(16)26-17(27)12-6-5-7-13(10-12)30-21(24,25)20(22)23/h5-7,10-11,20H,3-4,8-9H2,1-2H3,(H,26,27)
InChIKeyKRDCSIRZWALTCY-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.68
Rot. Bonds7

About propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5051542) has the molecular formula C21H21F4NO4S and a molecular weight of 459.46 g/mol. Its IUPAC name is propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5051542
Molecular FormulaC21H21F4NO4S
Molecular Weight459.46 g/mol
Exact Mass459.11
IUPAC Namepropan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)sc2c1CCCC2
InChIInChI=1S/C21H21F4NO4S/c1-11(2)29-19(28)16-14-8-3-4-9-15(14)31-18(16)26-17(27)12-6-5-7-13(10-12)30-21(24,25)20(22)23/h5-7,10-11,20H,3-4,8-9H2,1-2H3,(H,26,27)
InChIKeyKRDCSIRZWALTCY-UHFFFAOYSA-N
XLogP5.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-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

propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4073946
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
propan-2-yl 2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508123
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(difluoromethoxy)benzamide
CID 3461304
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
N-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7474999

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5051542) is propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KRDCSIRZWALTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO4S/c1-11(2)29-19(28)16-14-8-3-4-9-15(14)31-18(16)26-17(27)12-6-5-7-13(10-12)30-21(24,25)20(22)23/h5-7,10-11,20H,3-4,8-9H2,1-2H3,(H,26,27).
What are the key properties of propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5051542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).