ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate

C32H30FNO5S — CID 118480550

IUPACethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)O[C@H](C)c4ccccc4)cc3OC)cc2)CC1
InChIInChI=1S/C32H30FNO5S/c1-4-38-30(35)32(16-17-32)24-13-10-22(11-14-24)25-15-12-23(18-27(25)37-3)29-26(19-28(33)40-29)34-31(36)39-20(2)21-8-6-5-7-9-21/h5-15,18-20H,4,16-17H2,1-3H3,(H,34,36)/t20-/m1/s1
InChIKeyNPKGHLIXYYVHKD-HXUWFJFHSA-N
MW559.66 g/mol
LogP8.13
Rot. Bonds9

About ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480550) has the molecular formula C32H30FNO5S and a molecular weight of 559.66 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID118480550
Molecular FormulaC32H30FNO5S
Molecular Weight559.66 g/mol
Exact Mass559.18
IUPAC Nameethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)O[C@H](C)c4ccccc4)cc3OC)cc2)CC1
InChIInChI=1S/C32H30FNO5S/c1-4-38-30(35)32(16-17-32)24-13-10-22(11-14-24)25-15-12-23(18-27(25)37-3)29-26(19-28(33)40-29)34-31(36)39-20(2)21-8-6-5-7-9-21/h5-15,18-20H,4,16-17H2,1-3H3,(H,34,36)/t20-/m1/s1
InChIKeyNPKGHLIXYYVHKD-HXUWFJFHSA-N
XLogP8.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate (CID 118480550) is ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)O[C@H](C)c4ccccc4)cc3OC)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is NPKGHLIXYYVHKD-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H30FNO5S/c1-4-38-30(35)32(16-17-32)24-13-10-22(11-14-24)25-15-12-23(18-27(25)37-3)29-26(19-28(33)40-29)34-31(36)39-20(2)21-8-6-5-7-9-21/h5-15,18-20H,4,16-17H2,1-3H3,(H,34,36)/t20-/m1/s1.
What are the key properties of ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 559.66 g/mol, XLogP of 8.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).