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

C32H32FNO5S — CID 135127590

IUPACethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]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/C32H32FNO5S/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/h5-15,18-20,31,34,36H,4,16-17H2,1-3H3/t20-,31?/m1/s1
InChIKeyCCDCRVKTVSAWIB-DXHYANOHSA-N
MW561.68 g/mol
LogP7.29
Rot. Bonds11

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

ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 135127590) has the molecular formula C32H32FNO5S and a molecular weight of 561.68 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID135127590
Molecular FormulaC32H32FNO5S
Molecular Weight561.68 g/mol
Exact Mass561.20
IUPAC Nameethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]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/C32H32FNO5S/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/h5-15,18-20,31,34,36H,4,16-17H2,1-3H3/t20-,31?/m1/s1
InChIKeyCCDCRVKTVSAWIB-DXHYANOHSA-N
XLogP7.29
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate (CID 135127590) is ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]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-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is CCDCRVKTVSAWIB-DXHYANOHSA-N. The full InChI is InChI=1S/C32H32FNO5S/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/h5-15,18-20,31,34,36H,4,16-17H2,1-3H3/t20-,31?/m1/s1.
What are the key properties of ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 135127590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).