(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane

C15H18O4S3 — CID 159895863

IUPAC(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1SC.S
InChIInChI=1S/C15H16O4S2.H2S/c1-8(15(17)18)4-10(16)13-6-9-5-11(19-2)14(20-3)7-12(9)21-13;/h5-8H,4H2,1-3H3,(H,17,18);1H2/t8-;/m0./s1
InChIKeyNVIIRHGEHFGHIE-QRPNPIFTSA-N
MW358.51 g/mol
LogP4.04
Rot. Bonds6

About (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane

(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane (PubChem CID 159895863) has the molecular formula C15H18O4S3 and a molecular weight of 358.51 g/mol. Its IUPAC name is (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane.

Molecular Properties

Compound Name(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
PubChem CID159895863
Molecular FormulaC15H18O4S3
Molecular Weight358.51 g/mol
Exact Mass358.04
IUPAC Name(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1SC.S
InChIInChI=1S/C15H16O4S2.H2S/c1-8(15(17)18)4-10(16)13-6-9-5-11(19-2)14(20-3)7-12(9)21-13;/h5-8H,4H2,1-3H3,(H,17,18);1H2/t8-;/m0./s1
InChIKeyNVIIRHGEHFGHIE-QRPNPIFTSA-N
XLogP4.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane with MolForge

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Related Compounds

(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 161001218
(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
(2S)-4-[5-[4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]butyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 161361213
(2S)-4-[6-methoxy-5-[4-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]butyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158886723
(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531881
4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531667
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531665
(2S)-4-[6-(6-bromohexoxy)-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531487
sodium;(2S)-4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 159264757

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane?
The IUPAC name of (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane (CID 159895863) is (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane.
What is the SMILES notation for (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane?
The canonical SMILES for (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane is COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1SC.S.
What is the InChIKey of (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane?
The InChIKey is NVIIRHGEHFGHIE-QRPNPIFTSA-N. The full InChI is InChI=1S/C15H16O4S2.H2S/c1-8(15(17)18)4-10(16)13-6-9-5-11(19-2)14(20-3)7-12(9)21-13;/h5-8H,4H2,1-3H3,(H,17,18);1H2/t8-;/m0./s1.
What are the key properties of (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane?
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane has a molecular weight of 358.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane is sourced from PubChem (CID 159895863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).