ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate

C27H31F3O7S3 — CID 135031932

IUPACethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate
SMILESCCOC(=O)C(C(c1ccc(C(F)(F)F)cc1)C(CCC(=O)c1ccc(OC)cc1)SC(=S)OCC)S(C)(=O)=O
InChIInChI=1S/C27H31F3O7S3/c1-5-36-25(32)24(40(4,33)34)23(18-7-11-19(12-8-18)27(28,29)30)22(39-26(38)37-6-2)16-15-21(31)17-9-13-20(35-3)14-10-17/h7-14,22-24H,5-6,15-16H2,1-4H3
InChIKeyXAGZGQDBDGJARW-UHFFFAOYSA-N
MW620.73 g/mol
LogP5.86
Rot. Bonds13

About ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate

ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate (PubChem CID 135031932) has the molecular formula C27H31F3O7S3 and a molecular weight of 620.73 g/mol. Its IUPAC name is ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate.

Molecular Properties

Compound Nameethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate
PubChem CID135031932
Molecular FormulaC27H31F3O7S3
Molecular Weight620.73 g/mol
Exact Mass620.12
IUPAC Nameethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate
SMILESCCOC(=O)C(C(c1ccc(C(F)(F)F)cc1)C(CCC(=O)c1ccc(OC)cc1)SC(=S)OCC)S(C)(=O)=O
InChIInChI=1S/C27H31F3O7S3/c1-5-36-25(32)24(40(4,33)34)23(18-7-11-19(12-8-18)27(28,29)30)22(39-26(38)37-6-2)16-15-21(31)17-9-13-20(35-3)14-10-17/h7-14,22-24H,5-6,15-16H2,1-4H3
InChIKeyXAGZGQDBDGJARW-UHFFFAOYSA-N
XLogP5.86
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate with MolForge

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Related Compounds

(E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57393373
(E)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 57398626
4-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzoic acid
CID 145991517
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-3-[4-(propan-2-yl)phenyl]propan-1-one
CID 2884293
4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzoic acid
CID 145989696
1-[3-[(2-Fluorophenyl)methylsulfonylmethyl]-4-methoxyphenyl]ethanone
CID 47024201
3-((4-Fluorophenyl)sulfonyl)-1-(4-methoxyphenyl)-1-propanone
CID 3569193
ethyl (E)-7-(4-methoxyphenyl)-7-oxo-4-[4-(trifluoromethyl)phenyl]hept-2-enoate
CID 102511416
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 135061126
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135061264
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one
CID 135061585
2-(4,4-Difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone
CID 162413319

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate?
The IUPAC name of ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate (CID 135031932) is ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate.
What is the SMILES notation for ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate?
The canonical SMILES for ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate is CCOC(=O)C(C(c1ccc(C(F)(F)F)cc1)C(CCC(=O)c1ccc(OC)cc1)SC(=S)OCC)S(C)(=O)=O.
What is the InChIKey of ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate?
The InChIKey is XAGZGQDBDGJARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O7S3/c1-5-36-25(32)24(40(4,33)34)23(18-7-11-19(12-8-18)27(28,29)30)22(39-26(38)37-6-2)16-15-21(31)17-9-13-20(35-3)14-10-17/h7-14,22-24H,5-6,15-16H2,1-4H3.
What are the key properties of ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate?
ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate has a molecular weight of 620.73 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate is sourced from PubChem (CID 135031932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).