methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate

C20H24N2O3S2 — CID 59764157

IUPACmethyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate
SMILES[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C20H24N2O3S2/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/h7-11,13,22H,12H2,1-4,6H3/t20-,27?/m0/s1
InChIKeyNAFZLKOYYZTGLI-SVQMELKDSA-N
MW404.56 g/mol
LogP4.80
Rot. Bonds6

About methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate

methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate (PubChem CID 59764157) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate
PubChem CID59764157
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Namemethyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate
SMILES[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C20H24N2O3S2/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/h7-11,13,22H,12H2,1-4,6H3/t20-,27?/m0/s1
InChIKeyNAFZLKOYYZTGLI-SVQMELKDSA-N
XLogP4.80
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3157411
ethyl (5S)-5-(tert-butylsulfinylamino)-5-[4-(3-isocyanophenyl)thiophen-2-yl]-3-oxohexanoate
CID 59764133
(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid
CID 59764137
[5-(3-Amino-phenyl)-thiophen-2-yl]-acetic acid methyl ester
CID 59786795
methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 67850755
ethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]-2-trimethylsilylacetate
CID 69843163
2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]-2-trimethylsilylbutanoic acid
CID 69913605
methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-cyanophenyl)thiophen-2-yl]butanoate
CID 70936633
2-trimethylsilylethyl 2-[(2S)-2-[5-(3-aminophenyl)thiophen-2-yl]-1,1-dioxothian-2-yl]acetate
CID 91397514
Ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate
CID 143109005
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;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide
CID 160551918

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate?
The IUPAC name of methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate (CID 59764157) is methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate.
What is the SMILES notation for methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate?
The canonical SMILES for methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate is [C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1.
What is the InChIKey of methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate?
The InChIKey is NAFZLKOYYZTGLI-SVQMELKDSA-N. The full InChI is InChI=1S/C20H24N2O3S2/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/h7-11,13,22H,12H2,1-4,6H3/t20-,27?/m0/s1.
What are the key properties of methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate?
methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate has a molecular weight of 404.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate is sourced from PubChem (CID 59764157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).