ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H28FNO4S — CID 118480452

IUPACethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C31H28FNO4S/c1-3-36-29(34)31(17-18-31)25-15-13-23(14-16-25)22-9-11-24(12-10-22)28-26(19-27(32)38-28)33-30(35)37-20(2)21-7-5-4-6-8-21/h4-16,19-20H,3,17-18H2,1-2H3,(H,33,35)
InChIKeyFBMKIEPFNJQDCO-UHFFFAOYSA-N
MW529.63 g/mol
LogP8.13
Rot. Bonds8

About ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480452) has the molecular formula C31H28FNO4S and a molecular weight of 529.63 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID118480452
Molecular FormulaC31H28FNO4S
Molecular Weight529.63 g/mol
Exact Mass529.17
IUPAC Nameethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C31H28FNO4S/c1-3-36-29(34)31(17-18-31)25-15-13-23(14-16-25)22-9-11-24(12-10-22)28-26(19-27(32)38-28)33-30(35)37-20(2)21-7-5-4-6-8-21/h4-16,19-20H,3,17-18H2,1-2H3,(H,33,35)
InChIKeyFBMKIEPFNJQDCO-UHFFFAOYSA-N
XLogP8.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 118480452) is ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4ccccc4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is FBMKIEPFNJQDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO4S/c1-3-36-29(34)31(17-18-31)25-15-13-23(14-16-25)22-9-11-24(12-10-22)28-26(19-27(32)38-28)33-30(35)37-20(2)21-7-5-4-6-8-21/h4-16,19-20H,3,17-18H2,1-2H3,(H,33,35).
What are the key properties of ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[5-fluoro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).