ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

C25H26O4S2 — CID 146160814

IUPACethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccc(OC)cc1)CC2O
InChIInChI=1S/C25H26O4S2/c1-3-29-24(27)23-20-13-18(17-9-11-19(28-2)12-10-17)14-21(26)22(20)25(31-23)30-15-16-7-5-4-6-8-16/h4-12,18,21,26H,3,13-15H2,1-2H3
InChIKeyYKWUJKXPAKQDNW-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.99
Rot. Bonds7

About ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (PubChem CID 146160814) has the molecular formula C25H26O4S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
PubChem CID146160814
Molecular FormulaC25H26O4S2
Molecular Weight454.61 g/mol
Exact Mass454.13
IUPAC Nameethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccc(OC)cc1)CC2O
InChIInChI=1S/C25H26O4S2/c1-3-29-24(27)23-20-13-18(17-9-11-19(28-2)12-10-17)14-21(26)22(20)25(31-23)30-15-16-7-5-4-6-8-16/h4-12,18,21,26H,3,13-15H2,1-2H3
InChIKeyYKWUJKXPAKQDNW-UHFFFAOYSA-N
XLogP5.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate with MolForge

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Related Compounds

ethyl 3-benzylsulfanyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2820229
ethyl 3-benzylsulfanyl-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 146483926
ethyl 3-benzylsulfinyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 146160813
(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-6-(3-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate;ethyl (4E)-3-benzylsulfanyl-4-hydroxyimino-7-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 172940580
ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
CID 11190962
ethyl (7Z)-1-[[4-[1-[(4E)-3-benzylsulfanyl-4-hydroxyimino-5-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carbonyl]oxyethyl]phenyl]methylsulfanyl]-7-hydroxyimino-5-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyridine-3-carboxylate
CID 146558067
ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 154166964
ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 122377273
ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 2778758
(4E)-3-benzylsulfanyl-N-cyclopropyl-4-hydroxyimino-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;(4E)-3-benzylsulfanyl-4-hydroxyimino-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide;ethyl (4E)-4-hydroxyimino-6-(4-methoxyphenyl)-3-phenylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 172928017
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate
CID 14885000

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (CID 146160814) is ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SCc2ccccc2)c2c1CC(c1ccc(OC)cc1)CC2O.
What is the InChIKey of ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The InChIKey is YKWUJKXPAKQDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4S2/c1-3-29-24(27)23-20-13-18(17-9-11-19(28-2)12-10-17)14-21(26)22(20)25(31-23)30-15-16-7-5-4-6-8-16/h4-12,18,21,26H,3,13-15H2,1-2H3.
What are the key properties of ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate has a molecular weight of 454.61 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-4-hydroxy-6-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 146160814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).