ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H27ClFNO4S — CID 118480353

IUPACethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)O[C@H](C)c4ccccc4F)cc3)cc2)CC1
InChIInChI=1S/C31H27ClFNO4S/c1-3-37-29(35)31(16-17-31)23-14-12-21(13-15-23)20-8-10-22(11-9-20)28-26(18-27(32)39-28)34-30(36)38-19(2)24-6-4-5-7-25(24)33/h4-15,18-19H,3,16-17H2,1-2H3,(H,34,36)/t19-/m1/s1
InChIKeySZPLKTHPKBZYSA-LJQANCHMSA-N
MW564.08 g/mol
LogP8.78
Rot. Bonds8

About ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480353) has the molecular formula C31H27ClFNO4S and a molecular weight of 564.08 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID118480353
Molecular FormulaC31H27ClFNO4S
Molecular Weight564.08 g/mol
Exact Mass563.13
IUPAC Nameethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)O[C@H](C)c4ccccc4F)cc3)cc2)CC1
InChIInChI=1S/C31H27ClFNO4S/c1-3-37-29(35)31(16-17-31)23-14-12-21(13-15-23)20-8-10-22(11-9-20)28-26(18-27(32)39-28)34-30(36)38-19(2)24-6-4-5-7-25(24)33/h4-15,18-19H,3,16-17H2,1-2H3,(H,34,36)/t19-/m1/s1
InChIKeySZPLKTHPKBZYSA-LJQANCHMSA-N
XLogP8.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 58.78
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-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 118480353) is ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)O[C@H](C)c4ccccc4F)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is SZPLKTHPKBZYSA-LJQANCHMSA-N. The full InChI is InChI=1S/C31H27ClFNO4S/c1-3-37-29(35)31(16-17-31)23-14-12-21(13-15-23)20-8-10-22(11-9-20)28-26(18-27(32)39-28)34-30(36)38-19(2)24-6-4-5-7-25(24)33/h4-15,18-19H,3,16-17H2,1-2H3,(H,34,36)/t19-/m1/s1.
What are the key properties of ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 564.08 g/mol, XLogP of 8.78, 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-chloro-3-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).