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

C27H22FNO4S2 — CID 76683471

IUPAC1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccsc1
InChIInChI=1S/C27H22FNO4S2/c1-16(20-10-13-34-15-20)33-26(32)29-22-14-23(28)35-24(22)19-4-2-17(3-5-19)18-6-8-21(9-7-18)27(11-12-27)25(30)31/h2-10,13-16H,11-12H2,1H3,(H,29,32)(H,30,31)
InChIKeyMPQWMKUPFUNTPX-UHFFFAOYSA-N
MW507.61 g/mol
LogP7.71
Rot. Bonds7

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

1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683471) has the molecular formula C27H22FNO4S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683471
Molecular FormulaC27H22FNO4S2
Molecular Weight507.61 g/mol
Exact Mass507.10
IUPAC Name1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccsc1
InChIInChI=1S/C27H22FNO4S2/c1-16(20-10-13-34-15-20)33-26(32)29-22-14-23(28)35-24(22)19-4-2-17(3-5-19)18-6-8-21(9-7-18)27(11-12-27)25(30)31/h2-10,13-16H,11-12H2,1H3,(H,29,32)(H,30,31)
InChIKeyMPQWMKUPFUNTPX-UHFFFAOYSA-N
XLogP7.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 57.71
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-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683471) is 1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccsc1.
What is the InChIKey of 1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MPQWMKUPFUNTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4S2/c1-16(20-10-13-34-15-20)33-26(32)29-22-14-23(28)35-24(22)19-4-2-17(3-5-19)18-6-8-21(9-7-18)27(11-12-27)25(30)31/h2-10,13-16H,11-12H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 507.61 g/mol, XLogP of 7.71, 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-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).