[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate

C21H19ClN2O4S — CID 46676510

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2cc3cc(Cl)ccc3nc2C)s1
InChIInChI=1S/C21H19ClN2O4S/c1-12-17(10-14-9-15(22)3-5-18(14)24-12)21(27)28-11-19(26)20-6-4-16(29-20)7-8-23-13(2)25/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,25)
InChIKeyYKPXGQGTZSDRPE-UHFFFAOYSA-N
MW430.91 g/mol
LogP3.98
Rot. Bonds7

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate (PubChem CID 46676510) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
PubChem CID46676510
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2cc3cc(Cl)ccc3nc2C)s1
InChIInChI=1S/C21H19ClN2O4S/c1-12-17(10-14-9-15(22)3-5-18(14)24-12)21(27)28-11-19(26)20-6-4-16(29-20)7-8-23-13(2)25/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,25)
InChIKeyYKPXGQGTZSDRPE-UHFFFAOYSA-N
XLogP3.98
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-methylbenzoate
CID 27312891
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 27312671
[2-(3-methylbutylamino)-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676349
4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 27352967
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 27316155
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665543
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18100897
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 27315281
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 27591988
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-phenylmethoxybenzoate
CID 27312952
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 31982134
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 46645402

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate (CID 46676510) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate is CC(=O)NCCc1ccc(C(=O)COC(=O)c2cc3cc(Cl)ccc3nc2C)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The InChIKey is YKPXGQGTZSDRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-12-17(10-14-9-15(22)3-5-18(14)24-12)21(27)28-11-19(26)20-6-4-16(29-20)7-8-23-13(2)25/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,25).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 46676510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).