1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid

C31H27F2NO5S — CID 118480392

IUPAC1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(F)cc2NC(=O)OC(C)c2cc(F)ccc2C)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C31H27F2NO5S/c1-17-4-10-22(32)15-24(17)18(2)39-30(37)34-25-16-27(33)40-28(25)20-7-11-23(26(14-20)38-3)19-5-8-21(9-6-19)31(12-13-31)29(35)36/h4-11,14-16,18H,12-13H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyUMVLFKFSKGJXAC-UHFFFAOYSA-N
MW563.62 g/mol
LogP8.10
Rot. Bonds8

About 1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118480392) has the molecular formula C31H27F2NO5S and a molecular weight of 563.62 g/mol. Its IUPAC name is 1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118480392
Molecular FormulaC31H27F2NO5S
Molecular Weight563.62 g/mol
Exact Mass563.16
IUPAC Name1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2sc(F)cc2NC(=O)OC(C)c2cc(F)ccc2C)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C31H27F2NO5S/c1-17-4-10-22(32)15-24(17)18(2)39-30(37)34-25-16-27(33)40-28(25)20-7-11-23(26(14-20)38-3)19-5-8-21(9-6-19)31(12-13-31)29(35)36/h4-11,14-16,18H,12-13H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyUMVLFKFSKGJXAC-UHFFFAOYSA-N
XLogP8.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 58.10
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-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 118480392) is 1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is COc1cc(-c2sc(F)cc2NC(=O)OC(C)c2cc(F)ccc2C)ccc1-c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UMVLFKFSKGJXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2NO5S/c1-17-4-10-22(32)15-24(17)18(2)39-30(37)34-25-16-27(33)40-28(25)20-7-11-23(26(14-20)38-3)19-5-8-21(9-6-19)31(12-13-31)29(35)36/h4-11,14-16,18H,12-13H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of 1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 563.62 g/mol, XLogP of 8.10, 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-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118480392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).