ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate

C32H29ClFNO5S — CID 118480485

IUPACethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)OC(C)c4cccc(F)c4)cc3OC)cc2)CC1
InChIInChI=1S/C32H29ClFNO5S/c1-4-39-30(36)32(14-15-32)23-11-8-20(9-12-23)25-13-10-22(17-27(25)38-3)29-26(18-28(33)41-29)35-31(37)40-19(2)21-6-5-7-24(34)16-21/h5-13,16-19H,4,14-15H2,1-3H3,(H,35,37)
InChIKeyFYRUBXMNQKSOQB-UHFFFAOYSA-N
MW594.10 g/mol
LogP8.79
Rot. Bonds9

About ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480485) has the molecular formula C32H29ClFNO5S and a molecular weight of 594.10 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID118480485
Molecular FormulaC32H29ClFNO5S
Molecular Weight594.10 g/mol
Exact Mass593.14
IUPAC Nameethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)OC(C)c4cccc(F)c4)cc3OC)cc2)CC1
InChIInChI=1S/C32H29ClFNO5S/c1-4-39-30(36)32(14-15-32)23-11-8-20(9-12-23)25-13-10-22(17-27(25)38-3)29-26(18-28(33)41-29)35-31(37)40-19(2)21-6-5-7-24(34)16-21/h5-13,16-19H,4,14-15H2,1-3H3,(H,35,37)
InChIKeyFYRUBXMNQKSOQB-UHFFFAOYSA-N
XLogP8.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.10
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480442
ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480550
ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate
CID 135323480
ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate
CID 118480555
[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602819
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602820
ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480354
[(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
CID 134261384
ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480414
ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 135127590
ethyl 1-[4-[4-[3-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480388
1-[4-[4-[5-fluoro-3-[1-(5-fluoro-2-methylphenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480392

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate (CID 118480485) is ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)OC(C)c4cccc(F)c4)cc3OC)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is FYRUBXMNQKSOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFNO5S/c1-4-39-30(36)32(14-15-32)23-11-8-20(9-12-23)25-13-10-22(17-27(25)38-3)29-26(18-28(33)41-29)35-31(37)40-19(2)21-6-5-7-24(34)16-21/h5-13,16-19H,4,14-15H2,1-3H3,(H,35,37).
What are the key properties of ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 594.10 g/mol, XLogP of 8.79, 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-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).