[4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate

C27H21ClFNO4S2 — CID 175015141

IUPAC[4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
SMILESCC(OC(=O)Nc1cc(F)sc1-c1ccccc1-c1ccc(OC(=O)C2CC2)cc1)c1cscc1Cl
InChIInChI=1S/C27H21ClFNO4S2/c1-15(21-13-35-14-22(21)28)33-27(32)30-23-12-24(29)36-25(23)20-5-3-2-4-19(20)16-8-10-18(11-9-16)34-26(31)17-6-7-17/h2-5,8-15,17H,6-7H2,1H3,(H,30,32)
InChIKeyXOYIPZXOHYEOHT-UHFFFAOYSA-N
MW542.05 g/mol
LogP8.56
Rot. Bonds7

About [4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate

[4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate (PubChem CID 175015141) has the molecular formula C27H21ClFNO4S2 and a molecular weight of 542.05 g/mol. Its IUPAC name is [4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
PubChem CID175015141
Molecular FormulaC27H21ClFNO4S2
Molecular Weight542.05 g/mol
Exact Mass541.06
IUPAC Name[4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
SMILESCC(OC(=O)Nc1cc(F)sc1-c1ccccc1-c1ccc(OC(=O)C2CC2)cc1)c1cscc1Cl
InChIInChI=1S/C27H21ClFNO4S2/c1-15(21-13-35-14-22(21)28)33-27(32)30-23-12-24(29)36-25(23)20-5-3-2-4-19(20)16-8-10-18(11-9-16)34-26(31)17-6-7-17/h2-5,8-15,17H,6-7H2,1H3,(H,30,32)
InChIKeyXOYIPZXOHYEOHT-UHFFFAOYSA-N
XLogP8.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.05
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate (CID 175015141) is [4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate is CC(OC(=O)Nc1cc(F)sc1-c1ccccc1-c1ccc(OC(=O)C2CC2)cc1)c1cscc1Cl.
What is the InChIKey of [4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
The InChIKey is XOYIPZXOHYEOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFNO4S2/c1-15(21-13-35-14-22(21)28)33-27(32)30-23-12-24(29)36-25(23)20-5-3-2-4-19(20)16-8-10-18(11-9-16)34-26(31)17-6-7-17/h2-5,8-15,17H,6-7H2,1H3,(H,30,32).
What are the key properties of [4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
[4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate has a molecular weight of 542.05 g/mol, XLogP of 8.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 175015141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).