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

C30H26FNO4S — CID 76683481

IUPAC1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1[C@@H](C)OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C30H26FNO4S/c1-18-5-3-4-6-24(18)19(2)36-29(35)32-25-17-26(31)37-27(25)22-9-7-20(8-10-22)21-11-13-23(14-12-21)30(15-16-30)28(33)34/h3-14,17,19H,15-16H2,1-2H3,(H,32,35)(H,33,34)/t19-/m1/s1
InChIKeyVBOSYYDHKKPMFO-LJQANCHMSA-N
MW515.61 g/mol
LogP7.96
Rot. Bonds7

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

1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683481) has the molecular formula C30H26FNO4S and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683481
Molecular FormulaC30H26FNO4S
Molecular Weight515.61 g/mol
Exact Mass515.16
IUPAC Name1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1[C@@H](C)OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C30H26FNO4S/c1-18-5-3-4-6-24(18)19(2)36-29(35)32-25-17-26(31)37-27(25)22-9-7-20(8-10-22)21-11-13-23(14-12-21)30(15-16-30)28(33)34/h3-14,17,19H,15-16H2,1-2H3,(H,32,35)(H,33,34)/t19-/m1/s1
InChIKeyVBOSYYDHKKPMFO-LJQANCHMSA-N
XLogP7.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 57.96
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-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683481) is 1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1ccccc1[C@@H](C)OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VBOSYYDHKKPMFO-LJQANCHMSA-N. The full InChI is InChI=1S/C30H26FNO4S/c1-18-5-3-4-6-24(18)19(2)36-29(35)32-25-17-26(31)37-27(25)22-9-7-20(8-10-22)21-11-13-23(14-12-21)30(15-16-30)28(33)34/h3-14,17,19H,15-16H2,1-2H3,(H,32,35)(H,33,34)/t19-/m1/s1.
What are the key properties of 1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 515.61 g/mol, XLogP of 7.96, 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-fluoro-3-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).