[4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate

C29H23ClFNO4S — CID 175017219

IUPAC[4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccccc1-c1ccc(OC(=O)C2CC2)cc1)c1cccc(F)c1
InChIInChI=1S/C29H23ClFNO4S/c1-17(20-5-4-6-21(31)15-20)35-29(34)32-25-16-26(30)37-27(25)24-8-3-2-7-23(24)18-11-13-22(14-12-18)36-28(33)19-9-10-19/h2-8,11-17,19H,9-10H2,1H3,(H,32,34)
InChIKeyDGGBVLNMFKELBD-UHFFFAOYSA-N
MW536.02 g/mol
LogP8.50
Rot. Bonds7

About [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate

[4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate (PubChem CID 175017219) has the molecular formula C29H23ClFNO4S and a molecular weight of 536.02 g/mol. Its IUPAC name is [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
PubChem CID175017219
Molecular FormulaC29H23ClFNO4S
Molecular Weight536.02 g/mol
Exact Mass535.10
IUPAC Name[4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccccc1-c1ccc(OC(=O)C2CC2)cc1)c1cccc(F)c1
InChIInChI=1S/C29H23ClFNO4S/c1-17(20-5-4-6-21(31)15-20)35-29(34)32-25-16-26(30)37-27(25)24-8-3-2-7-23(24)18-11-13-22(14-12-18)36-28(33)19-9-10-19/h2-8,11-17,19H,9-10H2,1H3,(H,32,34)
InChIKeyDGGBVLNMFKELBD-UHFFFAOYSA-N
XLogP8.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.02
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate 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

[4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
CID 175014806
[4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
CID 175015141
1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175012169
ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480485
[(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
CID 134261384
1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175013801
[(1R)-1-(2,5-difluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
CID 134261458
(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 175766138
1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 134261389
1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480362
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602820
1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate
CID 155017251

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate (CID 175017219) is [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate is CC(OC(=O)Nc1cc(Cl)sc1-c1ccccc1-c1ccc(OC(=O)C2CC2)cc1)c1cccc(F)c1.
What is the InChIKey of [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
The InChIKey is DGGBVLNMFKELBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFNO4S/c1-17(20-5-4-6-21(31)15-20)35-29(34)32-25-16-26(30)37-27(25)24-8-3-2-7-23(24)18-11-13-22(14-12-18)36-28(33)19-9-10-19/h2-8,11-17,19H,9-10H2,1H3,(H,32,34).
What are the key properties of [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
[4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate has a molecular weight of 536.02 g/mol, XLogP of 8.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 175017219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).