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

C21H18FNO2S — CID 90264753

IUPAC1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCNc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C21H18FNO2S/c1-23-17-12-18(22)26-19(17)15-4-2-13(3-5-15)14-6-8-16(9-7-14)21(10-11-21)20(24)25/h2-9,12,23H,10-11H2,1H3,(H,24,25)
InChIKeyKPQXNNLDYWZAGF-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.38
Rot. Bonds5

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

1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90264753) has the molecular formula C21H18FNO2S and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90264753
Molecular FormulaC21H18FNO2S
Molecular Weight367.45 g/mol
Exact Mass367.10
IUPAC Name1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCNc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C21H18FNO2S/c1-23-17-12-18(22)26-19(17)15-4-2-13(3-5-15)14-6-8-16(9-7-14)21(10-11-21)20(24)25/h2-9,12,23H,10-11H2,1H3,(H,24,25)
InChIKeyKPQXNNLDYWZAGF-UHFFFAOYSA-N
XLogP5.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 90264753) is 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CNc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KPQXNNLDYWZAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2S/c1-23-17-12-18(22)26-19(17)15-4-2-13(3-5-15)14-6-8-16(9-7-14)21(10-11-21)20(24)25/h2-9,12,23H,10-11H2,1H3,(H,24,25).
What are the key properties of 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-fluoro-3-(methylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90264753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).