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

C28H24FNO5S2 — CID 76683480

IUPAC1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2cccs2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C28H24FNO5S2/c1-16(23-4-3-13-36-23)35-27(33)30-21-15-24(29)37-25(21)18-7-10-20(22(14-18)34-2)17-5-8-19(9-6-17)28(11-12-28)26(31)32/h3-10,13-16H,11-12H2,1-2H3,(H,30,33)(H,31,32)/t16-/m1/s1
InChIKeyHXIHLINXHUGPLF-MRXNPFEDSA-N
MW537.63 g/mol
LogP7.72
Rot. Bonds8

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

1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683480) has the molecular formula C28H24FNO5S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683480
Molecular FormulaC28H24FNO5S2
Molecular Weight537.63 g/mol
Exact Mass537.11
IUPAC Name1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2cccs2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C28H24FNO5S2/c1-16(23-4-3-13-36-23)35-27(33)30-21-15-24(29)37-25(21)18-7-10-20(22(14-18)34-2)17-5-8-19(9-6-17)28(11-12-28)26(31)32/h3-10,13-16H,11-12H2,1-2H3,(H,30,33)(H,31,32)/t16-/m1/s1
InChIKeyHXIHLINXHUGPLF-MRXNPFEDSA-N
XLogP7.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683480) is 1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is COc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2cccs2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HXIHLINXHUGPLF-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H24FNO5S2/c1-16(23-4-3-13-36-23)35-27(33)30-21-15-24(29)37-25(21)18-7-10-20(22(14-18)34-2)17-5-8-19(9-6-17)28(11-12-28)26(31)32/h3-10,13-16H,11-12H2,1-2H3,(H,30,33)(H,31,32)/t16-/m1/s1.
What are the key properties of 1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 537.63 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-fluoro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).