lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide

C40H51LiN4O7S4 — CID 160551918

IUPAClithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide
SMILESC.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)O)NS(=O)C(C)(C)C)c2)c1.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1.[Li+].[OH-]
InChIInChI=1S/C20H24N2O3S2.C19H22N2O3S2.CH4.Li.H2O/c1-19(2,3)27(24)22-20(4,12-18(23)25-6)17-11-15(13-26-17)14-8-7-9-16(10-14)21-5;1-18(2,3)26(24)21-19(4,11-17(22)23)16-10-14(12-25-16)13-7-6-8-15(9-13)20-5;;;/h7-11,13,22H,12H2,1-4,6H3;6-10,12,21H,11H2,1-4H3,(H,22,23);1H4;;1H2/q;;;+1;/p-1/t20-,27?;19-,26?;;;/m00.../s1
InChIKeyQYENXIMCXMTBDN-PXEOAPNLSA-M
MW835.08 g/mol
LogP6.97
Rot. Bonds12

About lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide

lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide (PubChem CID 160551918) has the molecular formula C40H51LiN4O7S4 and a molecular weight of 835.08 g/mol. Its IUPAC name is lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide.

Molecular Properties

Compound Namelithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide
PubChem CID160551918
Molecular FormulaC40H51LiN4O7S4
Molecular Weight835.08 g/mol
Exact Mass834.28
IUPAC Namelithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide
SMILESC.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)O)NS(=O)C(C)(C)C)c2)c1.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1.[Li+].[OH-]
InChIInChI=1S/C20H24N2O3S2.C19H22N2O3S2.CH4.Li.H2O/c1-19(2,3)27(24)22-20(4,12-18(23)25-6)17-11-15(13-26-17)14-8-7-9-16(10-14)21-5;1-18(2,3)26(24)21-19(4,11-17(22)23)16-10-14(12-25-16)13-7-6-8-15(9-13)20-5;;;/h7-11,13,22H,12H2,1-4,6H3;6-10,12,21H,11H2,1-4H3,(H,22,23);1H4;;1H2/q;;;+1;/p-1/t20-,27?;19-,26?;;;/m00.../s1
InChIKeyQYENXIMCXMTBDN-PXEOAPNLSA-M
XLogP6.97
TPSA160.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.08
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide with MolForge

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Related Compounds

(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid
CID 59764137
methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate
CID 59764157
N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine
CID 159944491
(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate
CID 160144016
N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(2,3,4,5-tetrahydropyridin-6-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine
CID 160428658
lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide
CID 161239404
CID 161347427
CID 161347427

Frequently Asked Questions

What is the IUPAC name of lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide?
The IUPAC name of lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide (CID 160551918) is lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide.
What is the SMILES notation for lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide?
The canonical SMILES for lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide is C.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)O)NS(=O)C(C)(C)C)c2)c1.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1.[Li+].[OH-].
What is the InChIKey of lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide?
The InChIKey is QYENXIMCXMTBDN-PXEOAPNLSA-M. The full InChI is InChI=1S/C20H24N2O3S2.C19H22N2O3S2.CH4.Li.H2O/c1-19(2,3)27(24)22-20(4,12-18(23)25-6)17-11-15(13-26-17)14-8-7-9-16(10-14)21-5;1-18(2,3)26(24)21-19(4,11-17(22)23)16-10-14(12-25-16)13-7-6-8-15(9-13)20-5;;;/h7-11,13,22H,12H2,1-4,6H3;6-10,12,21H,11H2,1-4H3,(H,22,23);1H4;;1H2/q;;;+1;/p-1/t20-,27?;19-,26?;;;/m00.../s1.
What are the key properties of lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide?
lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide has a molecular weight of 835.08 g/mol, XLogP of 6.97, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide is sourced from PubChem (CID 160551918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).