methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate

C23H29FO7S3 — CID 166929000

IUPACmethyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate
SMILESCOC(=O)[C@H](CC1(c2cc3c(F)c(OC)c(OC)cc3s2)SCCCS1)OCCCOC(C)=O
InChIInChI=1S/C23H29FO7S3/c1-14(25)30-7-5-8-31-17(22(26)29-4)13-23(32-9-6-10-33-23)19-11-15-18(34-19)12-16(27-2)21(28-3)20(15)24/h11-12,17H,5-10,13H2,1-4H3/t17-/m0/s1
InChIKeyMVKTWHOIEOGIRR-KRWDZBQOSA-N
MW532.68 g/mol
LogP4.98
Rot. Bonds11

About methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate

methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate (PubChem CID 166929000) has the molecular formula C23H29FO7S3 and a molecular weight of 532.68 g/mol. Its IUPAC name is methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate
PubChem CID166929000
Molecular FormulaC23H29FO7S3
Molecular Weight532.68 g/mol
Exact Mass532.11
IUPAC Namemethyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate
SMILESCOC(=O)[C@H](CC1(c2cc3c(F)c(OC)c(OC)cc3s2)SCCCS1)OCCCOC(C)=O
InChIInChI=1S/C23H29FO7S3/c1-14(25)30-7-5-8-31-17(22(26)29-4)13-23(32-9-6-10-33-23)19-11-15-18(34-19)12-16(27-2)21(28-3)20(15)24/h11-12,17H,5-10,13H2,1-4H3/t17-/m0/s1
InChIKeyMVKTWHOIEOGIRR-KRWDZBQOSA-N
XLogP4.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2-amino-2-oxoethoxy)-2-[[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]sulfanyl]acetate
CID 166928726
1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid
CID 166928621
methyl 3-[2-[5-methoxy-6-[3-[[5-methoxy-2-[2-(3-methoxy-3-oxopropyl)-1,3-dithian-2-yl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-1,3-dithian-2-yl]propanoate
CID 166928615
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid
CID 142319762
4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid
CID 134395901
chloro-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)methanol
CID 139573769
3-[2-[(2-formyl-3,5-dimethoxy-4-methylphenyl)methyl]-1,3-dithian-2-yl]propyl acetate
CID 11384390
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139547029
methyl 4-[5-(5-bromopentoxy)-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139532164
(E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid
CID 170447719
4-[5-[4-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]butoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 167387421

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate (CID 166929000) is methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate is COC(=O)[C@H](CC1(c2cc3c(F)c(OC)c(OC)cc3s2)SCCCS1)OCCCOC(C)=O.
What is the InChIKey of methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate?
The InChIKey is MVKTWHOIEOGIRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29FO7S3/c1-14(25)30-7-5-8-31-17(22(26)29-4)13-23(32-9-6-10-33-23)19-11-15-18(34-19)12-16(27-2)21(28-3)20(15)24/h11-12,17H,5-10,13H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate?
methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate has a molecular weight of 532.68 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-acetyloxypropoxy)-3-[2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-1,3-dithian-2-yl]propanoate is sourced from PubChem (CID 166929000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).