[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C20H18ClNO3S — CID 7395272

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H18ClNO3S/c1-13-7-9-14(10-8-13)11-22(2)17(23)12-25-20(24)19-18(21)15-5-3-4-6-16(15)26-19/h3-10H,11-12H2,1-2H3
InChIKeyWUVJTRFBGUCEIL-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.68
Rot. Bonds5

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 7395272) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID7395272
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H18ClNO3S/c1-13-7-9-14(10-8-13)11-22(2)17(23)12-25-20(24)19-18(21)15-5-3-4-6-16(15)26-19/h3-10H,11-12H2,1-2H3
InChIKeyWUVJTRFBGUCEIL-UHFFFAOYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 9291017
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55416800
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3386853
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761731
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8760936
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386384
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953704
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2128174
3-chloro-N-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 27795353

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 7395272) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is Cc1ccc(CN(C)C(=O)COC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is WUVJTRFBGUCEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-13-7-9-14(10-8-13)11-22(2)17(23)12-25-20(24)19-18(21)15-5-3-4-6-16(15)26-19/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 387.89 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7395272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).