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

C28H24FNO4S2 — CID 76683475

IUPAC1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1sccc1C(C)OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C28H24FNO4S2/c1-16(22-11-14-35-17(22)2)34-27(33)30-23-15-24(29)36-25(23)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(12-13-28)26(31)32/h3-11,14-16H,12-13H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyHOYIQTSPRVGLLZ-UHFFFAOYSA-N
MW521.64 g/mol
LogP8.02
Rot. Bonds7

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

1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683475) has the molecular formula C28H24FNO4S2 and a molecular weight of 521.64 g/mol. Its IUPAC name is 1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683475
Molecular FormulaC28H24FNO4S2
Molecular Weight521.64 g/mol
Exact Mass521.11
IUPAC Name1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1sccc1C(C)OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C28H24FNO4S2/c1-16(22-11-14-35-17(22)2)34-27(33)30-23-15-24(29)36-25(23)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(12-13-28)26(31)32/h3-11,14-16H,12-13H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyHOYIQTSPRVGLLZ-UHFFFAOYSA-N
XLogP8.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 58.02
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-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683475) is 1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1sccc1C(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-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HOYIQTSPRVGLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO4S2/c1-16(22-11-14-35-17(22)2)34-27(33)30-23-15-24(29)36-25(23)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(12-13-28)26(31)32/h3-11,14-16H,12-13H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-fluoro-3-[1-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 521.64 g/mol, XLogP of 8.02, 7 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-(2-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).