tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium

C22H23ClFFmN2O5S- — CID 176992920

IUPACtert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium
SMILESCc1sc(NC(=O)C(CC(=O)OC(C)(C)C)N[C-]=O)c(C(=O)c2ccc(Cl)cc2F)c1C.[Fm]
InChIInChI=1S/C22H23ClFN2O5S.Fm/c1-11-12(2)32-21(18(11)19(29)14-7-6-13(23)8-15(14)24)26-20(30)16(25-10-27)9-17(28)31-22(3,4)5;/h6-8,16H,9H2,1-5H3,(H,25,27)(H,26,30);/q-1;
InChIKeyGEAOVFNCQXSKMG-UHFFFAOYSA-N
MW738.95 g/mol
LogP4.08
Rot. Bonds8

About tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium

tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium (PubChem CID 176992920) has the molecular formula C22H23ClFFmN2O5S- and a molecular weight of 738.95 g/mol. Its IUPAC name is tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium.

Molecular Properties

Compound Nametert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium
PubChem CID176992920
Molecular FormulaC22H23ClFFmN2O5S-
Molecular Weight738.95 g/mol
Exact Mass738.20
IUPAC Nametert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium
SMILESCc1sc(NC(=O)C(CC(=O)OC(C)(C)C)N[C-]=O)c(C(=O)c2ccc(Cl)cc2F)c1C.[Fm]
InChIInChI=1S/C22H23ClFN2O5S.Fm/c1-11-12(2)32-21(18(11)19(29)14-7-6-13(23)8-15(14)24)26-20(30)16(25-10-27)9-17(28)31-22(3,4)5;/h6-8,16H,9H2,1-5H3,(H,25,27)(H,26,30);/q-1;
InChIKeyGEAOVFNCQXSKMG-UHFFFAOYSA-N
XLogP4.08
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-amino-4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxobutanoate
CID 171071581
(2S)-2-[(4-chloro-2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58222058
2-[(2,4-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777479
5-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-fluorobenzamide
CID 18089620
tert-butyl (3S)-4-[[4,5-dimethyl-3-(4-phenylmethoxybenzoyl)thiophen-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126654413
tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate
CID 176993014
2-[(5-chloro-2-methylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 82877767
2-[(4-chloro-2-methoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 56824654
methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 16566495
methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate
CID 114859577
tert-butyl N-[(4-chloro-2-fluorobenzoyl)amino]carbamate
CID 26043246
tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane
CID 145273558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium?
The IUPAC name of tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium (CID 176992920) is tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium.
What is the SMILES notation for tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium?
The canonical SMILES for tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium is Cc1sc(NC(=O)C(CC(=O)OC(C)(C)C)N[C-]=O)c(C(=O)c2ccc(Cl)cc2F)c1C.[Fm].
What is the InChIKey of tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium?
The InChIKey is GEAOVFNCQXSKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN2O5S.Fm/c1-11-12(2)32-21(18(11)19(29)14-7-6-13(23)8-15(14)24)26-20(30)16(25-10-27)9-17(28)31-22(3,4)5;/h6-8,16H,9H2,1-5H3,(H,25,27)(H,26,30);/q-1;.
What are the key properties of tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium?
tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium has a molecular weight of 738.95 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(4-chloro-2-fluorobenzoyl)-4,5-dimethylthiophen-2-yl]amino]-4-oxo-3-(oxomethylamino)butanoate;fermium is sourced from PubChem (CID 176992920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).