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

C29H23ClFNO4S — CID 118480375

IUPAC1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1F
InChIInChI=1S/C29H23ClFNO4S/c1-17(22-4-2-3-5-23(22)31)36-28(35)32-24-16-25(30)37-26(24)20-8-6-18(7-9-20)19-10-12-21(13-11-19)29(14-15-29)27(33)34/h2-13,16-17H,14-15H2,1H3,(H,32,35)(H,33,34)
InChIKeyLHDXMMCQSUJRKT-UHFFFAOYSA-N
MW536.02 g/mol
LogP8.30
Rot. Bonds7

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

1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118480375) has the molecular formula C29H23ClFNO4S and a molecular weight of 536.02 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118480375
Molecular FormulaC29H23ClFNO4S
Molecular Weight536.02 g/mol
Exact Mass535.10
IUPAC Name1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1F
InChIInChI=1S/C29H23ClFNO4S/c1-17(22-4-2-3-5-23(22)31)36-28(35)32-24-16-25(30)37-26(24)20-8-6-18(7-9-20)19-10-12-21(13-11-19)29(14-15-29)27(33)34/h2-13,16-17H,14-15H2,1H3,(H,32,35)(H,33,34)
InChIKeyLHDXMMCQSUJRKT-UHFFFAOYSA-N
XLogP8.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.02
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480354
1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175012169
1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683469
1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76685046
1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175013801
1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate
CID 155017251
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-[4-[4-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683583
ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate
CID 135323480
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057650
1-(4-methylthiophen-3-yl)ethyl N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]phenyl]-5-fluorothiophen-3-yl]carbamate
CID 118602853

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 118480375) is 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1F.
What is the InChIKey of 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LHDXMMCQSUJRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFNO4S/c1-17(22-4-2-3-5-23(22)31)36-28(35)32-24-16-25(30)37-26(24)20-8-6-18(7-9-20)19-10-12-21(13-11-19)29(14-15-29)27(33)34/h2-13,16-17H,14-15H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 536.02 g/mol, XLogP of 8.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118480375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).