(2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C20H25NO6S — CID 175370612

IUPAC(2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25NO6S/c1-11(18(23)24)7-14(22)17-9-12-8-15(26-6)13(10-16(12)28-17)21(5)19(25)27-20(2,3)4/h8-11H,7H2,1-6H3,(H,23,24)/t11-/m0/s1
InChIKeyZWUKHUPBXFWHGR-NSHDSACASA-N
MW407.49 g/mol
LogP4.57
Rot. Bonds6

About (2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 175370612) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is (2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID175370612
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name(2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25NO6S/c1-11(18(23)24)7-14(22)17-9-12-8-15(26-6)13(10-16(12)28-17)21(5)19(25)27-20(2,3)4/h8-11H,7H2,1-6H3,(H,23,24)/t11-/m0/s1
InChIKeyZWUKHUPBXFWHGR-NSHDSACASA-N
XLogP4.57
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
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-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
CID 159895863
(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
(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
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
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
tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531521
(2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane
CID 159384306

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 175370612) is (2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is ZWUKHUPBXFWHGR-NSHDSACASA-N. The full InChI is InChI=1S/C20H25NO6S/c1-11(18(23)24)7-14(22)17-9-12-8-15(26-6)13(10-16(12)28-17)21(5)19(25)27-20(2,3)4/h8-11H,7H2,1-6H3,(H,23,24)/t11-/m0/s1.
What are the key properties of (2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
(2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 407.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 175370612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).