[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

C21H18ClNO3S — CID 4845023

IUPAC[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C21H18ClNO3S/c22-19-12-11-18(27-19)21(25)26-15-20(24)23(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12H,13-15H2
InChIKeyMZCSPOUTVXXPDY-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.79
Rot. Bonds7

About [2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 4845023) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID4845023
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C21H18ClNO3S/c22-19-12-11-18(27-19)21(25)26-15-20(24)23(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12H,13-15H2
InChIKeyMZCSPOUTVXXPDY-UHFFFAOYSA-N
XLogP4.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(dibenzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238656
[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2531997
[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820802
[2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7504988
[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508104
[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7891947
1-(5-chlorothiophen-2-yl)-2-phenylmethoxyethanone
CID 62030962
[2-(dibenzylamino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663083
[2-(dibenzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 23988753
phenyl 5-chlorothiophene-2-carboxylate
CID 84819861
[2-(dibenzylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395615
N-(2-aminoethyl)-5-chloro-N-(2-phenylethyl)thiophene-2-carboxamide
CID 120885512

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 4845023) is [2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate is O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)s1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is MZCSPOUTVXXPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c22-19-12-11-18(27-19)21(25)26-15-20(24)23(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12H,13-15H2.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 399.90 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 4845023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).