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

C29H23ClFNO4S — CID 76683585

IUPAC1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/C29H23ClFNO4S/c1-17(21-3-2-4-23(31)15-21)36-28(35)32-24-16-25(30)37-26(24)20-7-5-18(6-8-20)19-9-11-22(12-10-19)29(13-14-29)27(33)34/h2-12,15-17H,13-14H2,1H3,(H,32,35)(H,33,34)/t17-/m1/s1
InChIKeyASLROQCCCWTUEI-QGZVFWFLSA-N
MW536.02 g/mol
LogP8.30
Rot. Bonds7

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

1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683585) has the molecular formula C29H23ClFNO4S and a molecular weight of 536.02 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683585
Molecular FormulaC29H23ClFNO4S
Molecular Weight536.02 g/mol
Exact Mass535.10
IUPAC Name1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/C29H23ClFNO4S/c1-17(21-3-2-4-23(31)15-21)36-28(35)32-24-16-25(30)37-26(24)20-7-5-18(6-8-20)19-9-11-22(12-10-19)29(13-14-29)27(33)34/h2-12,15-17H,13-14H2,1H3,(H,32,35)(H,33,34)/t17-/m1/s1
InChIKeyASLROQCCCWTUEI-QGZVFWFLSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683585) is 1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cccc(F)c1.
What is the InChIKey of 1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ASLROQCCCWTUEI-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H23ClFNO4S/c1-17(21-3-2-4-23(31)15-21)36-28(35)32-24-16-25(30)37-26(24)20-7-5-18(6-8-20)19-9-11-22(12-10-19)29(13-14-29)27(33)34/h2-12,15-17H,13-14H2,1H3,(H,32,35)(H,33,34)/t17-/m1/s1.
What are the key properties of 1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-chloro-3-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]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-[[(1R)-1-(3-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).