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

C36H28ClNO5S — CID 68667298

IUPACmethyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCc2cccc(-c3ccco3)c2)cc1)NC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C36H28ClNO5S/c1-41-36(40)31(38-35(39)34-21-28-20-26(11-16-33(28)44-34)25-9-12-29(37)13-10-25)19-23-7-14-30(15-8-23)43-22-24-4-2-5-27(18-24)32-6-3-17-42-32/h2-18,20-21,31H,19,22H2,1H3,(H,38,39)
InChIKeyAMHSSHHISFQGHI-UHFFFAOYSA-N
MW622.14 g/mol
LogP8.57
Rot. Bonds10

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

methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate (PubChem CID 68667298) has the molecular formula C36H28ClNO5S and a molecular weight of 622.14 g/mol. Its IUPAC name is methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate
PubChem CID68667298
Molecular FormulaC36H28ClNO5S
Molecular Weight622.14 g/mol
Exact Mass621.14
IUPAC Namemethyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCc2cccc(-c3ccco3)c2)cc1)NC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C36H28ClNO5S/c1-41-36(40)31(38-35(39)34-21-28-20-26(11-16-33(28)44-34)25-9-12-29(37)13-10-25)19-23-7-14-30(15-8-23)43-22-24-4-2-5-27(18-24)32-6-3-17-42-32/h2-18,20-21,31H,19,22H2,1H3,(H,38,39)
InChIKeyAMHSSHHISFQGHI-UHFFFAOYSA-N
XLogP8.57
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.14
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
CID 68667835
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
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
3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 59335612
(2S)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[5-(4-propan-2-yloxyphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 68667367
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 68667778
methyl 2-[[6-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666283
methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
CID 68866789
methyl 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoate
CID 68667228
N-[3-(4-phenylmethoxyphenyl)phenyl]-1-benzothiophene-2-carboxamide
CID 142723863

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate (CID 68667298) is methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCc2cccc(-c3ccco3)c2)cc1)NC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1.
What is the InChIKey of methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is AMHSSHHISFQGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28ClNO5S/c1-41-36(40)31(38-35(39)34-21-28-20-26(11-16-33(28)44-34)25-9-12-29(37)13-10-25)19-23-7-14-30(15-8-23)43-22-24-4-2-5-27(18-24)32-6-3-17-42-32/h2-18,20-21,31H,19,22H2,1H3,(H,38,39).
What are the key properties of methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate?
methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 622.14 g/mol, XLogP of 8.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 68667298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).