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

C30H25ClFNO5S — CID 76683484

IUPAC1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccccc2F)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C30H25ClFNO5S/c1-17(21-5-3-4-6-23(21)32)38-29(36)33-24-16-26(31)39-27(24)19-9-12-22(25(15-19)37-2)18-7-10-20(11-8-18)30(13-14-30)28(34)35/h3-12,15-17H,13-14H2,1-2H3,(H,33,36)(H,34,35)/t17-/m1/s1
InChIKeyQQEFARZLENCSBR-QGZVFWFLSA-N
MW566.05 g/mol
LogP8.31
Rot. Bonds8

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

1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683484) has the molecular formula C30H25ClFNO5S and a molecular weight of 566.05 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683484
Molecular FormulaC30H25ClFNO5S
Molecular Weight566.05 g/mol
Exact Mass565.11
IUPAC Name1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccccc2F)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C30H25ClFNO5S/c1-17(21-5-3-4-6-23(21)32)38-29(36)33-24-16-26(31)39-27(24)19-9-12-22(25(15-19)37-2)18-7-10-20(11-8-18)30(13-14-30)28(34)35/h3-12,15-17H,13-14H2,1-2H3,(H,33,36)(H,34,35)/t17-/m1/s1
InChIKeyQQEFARZLENCSBR-QGZVFWFLSA-N
XLogP8.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.05
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683484) is 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is COc1cc(-c2sc(Cl)cc2NC(=O)O[C@H](C)c2ccccc2F)ccc1-c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QQEFARZLENCSBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H25ClFNO5S/c1-17(21-5-3-4-6-23(21)32)38-29(36)33-24-16-26(31)39-27(24)19-9-12-22(25(15-19)37-2)18-7-10-20(11-8-18)30(13-14-30)28(34)35/h3-12,15-17H,13-14H2,1-2H3,(H,33,36)(H,34,35)/t17-/m1/s1.
What are the key properties of 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 566.05 g/mol, XLogP of 8.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).