(4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane

C20H29NO5S2 — CID 142319805

IUPAC(4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane
SMILESCC.COc1cc2cc(C(=O)CCC(=O)OC(CS)CCN)sc2cc1OC
InChIInChI=1S/C18H23NO5S2.C2H6/c1-22-14-7-11-8-17(26-16(11)9-15(14)23-2)13(20)3-4-18(21)24-12(10-25)5-6-19;1-2/h7-9,12,25H,3-6,10,19H2,1-2H3;1-2H3
InChIKeyHVARTIAAYGXKQB-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.10
Rot. Bonds10

About (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane

(4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane (PubChem CID 142319805) has the molecular formula C20H29NO5S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane.

Molecular Properties

Compound Name(4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane
PubChem CID142319805
Molecular FormulaC20H29NO5S2
Molecular Weight427.59 g/mol
Exact Mass427.15
IUPAC Name(4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane
SMILESCC.COc1cc2cc(C(=O)CCC(=O)OC(CS)CCN)sc2cc1OC
InChIInChI=1S/C18H23NO5S2.C2H6/c1-22-14-7-11-8-17(26-16(11)9-15(14)23-2)13(20)3-4-18(21)24-12(10-25)5-6-19;1-2/h7-9,12,25H,3-6,10,19H2,1-2H3;1-2H3
InChIKeyHVARTIAAYGXKQB-UHFFFAOYSA-N
XLogP4.10
TPSA87.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane with MolForge

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Related Compounds

methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
4-[5-(3-aminopropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 155676037
methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
CID 134392012
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331
4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134391962
ethyl 4-(6-ethenyl-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134391939
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
CID 134391878
tert-butyl 4-(5-butoxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
CID 158239874
4-[5-[3-[[6-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-2-pyridinyl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 156750585
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531783
1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol
CID 142319738

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane?
The IUPAC name of (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane (CID 142319805) is (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane.
What is the SMILES notation for (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane?
The canonical SMILES for (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane is CC.COc1cc2cc(C(=O)CCC(=O)OC(CS)CCN)sc2cc1OC.
What is the InChIKey of (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane?
The InChIKey is HVARTIAAYGXKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S2.C2H6/c1-22-14-7-11-8-17(26-16(11)9-15(14)23-2)13(20)3-4-18(21)24-12(10-25)5-6-19;1-2/h7-9,12,25H,3-6,10,19H2,1-2H3;1-2H3.
What are the key properties of (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane?
(4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane has a molecular weight of 427.59 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-sulfanylbutan-2-yl) 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate;ethane is sourced from PubChem (CID 142319805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).