methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate

C32H25ClFNO4S — CID 68667835

IUPACmethyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccc(F)cc2)cc1)NC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C32H25ClFNO4S/c1-38-32(37)28(16-20-4-13-27(14-5-20)39-19-21-2-11-26(34)12-3-21)35-31(36)30-18-24-17-23(8-15-29(24)40-30)22-6-9-25(33)10-7-22/h2-15,17-18,28H,16,19H2,1H3,(H,35,36)/t28-/m0/s1
InChIKeyZVVHASDNFYZQCS-NDEPHWFRSA-N
MW574.07 g/mol
LogP7.45
Rot. Bonds9

About methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate

methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate (PubChem CID 68667835) has the molecular formula C32H25ClFNO4S and a molecular weight of 574.07 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
PubChem CID68667835
Molecular FormulaC32H25ClFNO4S
Molecular Weight574.07 g/mol
Exact Mass573.12
IUPAC Namemethyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccc(F)cc2)cc1)NC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C32H25ClFNO4S/c1-38-32(37)28(16-20-4-13-27(14-5-20)39-19-21-2-11-26(34)12-3-21)35-31(36)30-18-24-17-23(8-15-29(24)40-30)22-6-9-25(33)10-7-22/h2-15,17-18,28H,16,19H2,1H3,(H,35,36)/t28-/m0/s1
InChIKeyZVVHASDNFYZQCS-NDEPHWFRSA-N
XLogP7.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.07
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate
CID 68667298
(2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 68667367
2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 59335752
(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 68667458
3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 59335612
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 68667778
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate
CID 68666576
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666467
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
methyl 2-[[6-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666283
methyl 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoate
CID 68667228
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate (CID 68667835) is methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccc(F)cc2)cc1)NC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1.
What is the InChIKey of methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate?
The InChIKey is ZVVHASDNFYZQCS-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H25ClFNO4S/c1-38-32(37)28(16-20-4-13-27(14-5-20)39-19-21-2-11-26(34)12-3-21)35-31(36)30-18-24-17-23(8-15-29(24)40-30)22-6-9-25(33)10-7-22/h2-15,17-18,28H,16,19H2,1H3,(H,35,36)/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate?
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate has a molecular weight of 574.07 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 68667835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).