tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate

C21H25ClN2O4S — CID 176993014

IUPACtert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate
SMILESCCc1csc(NC(=O)C(N)CC(=O)OC(C)(C)C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-5-12-11-29-20(17(12)18(26)13-6-8-14(22)9-7-13)24-19(27)15(23)10-16(25)28-21(2,3)4/h6-9,11,15H,5,10,23H2,1-4H3,(H,24,27)
InChIKeyNLONXTNOGBEESE-UHFFFAOYSA-N
MW436.96 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate

tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate (PubChem CID 176993014) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate
PubChem CID176993014
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Nametert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate
SMILESCCc1csc(NC(=O)C(N)CC(=O)OC(C)(C)C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-5-12-11-29-20(17(12)18(26)13-6-8-14(22)9-7-13)24-19(27)15(23)10-16(25)28-21(2,3)4/h6-9,11,15H,5,10,23H2,1-4H3,(H,24,27)
InChIKeyNLONXTNOGBEESE-UHFFFAOYSA-N
XLogP4.19
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate (CID 176993014) is tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate is CCc1csc(NC(=O)C(N)CC(=O)OC(C)(C)C)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate?
The InChIKey is NLONXTNOGBEESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-5-12-11-29-20(17(12)18(26)13-6-8-14(22)9-7-13)24-19(27)15(23)10-16(25)28-21(2,3)4/h6-9,11,15H,5,10,23H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate?
tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate has a molecular weight of 436.96 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[[3-(4-chlorobenzoyl)-4-ethylthiophen-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 176993014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).