ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H22ClNO5S — CID 3379496

IUPACethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c1C
InChIInChI=1S/C23H22ClNO5S/c1-4-29-23(28)20-13(2)22(25-14(20)3)17(26)11-30-19(27)12-31-18-10-6-8-15-7-5-9-16(24)21(15)18/h5-10,25H,4,11-12H2,1-3H3
InChIKeyGQHPGGQCGWIOPW-UHFFFAOYSA-N
MW459.95 g/mol
LogP5.13
Rot. Bonds8

About ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 3379496) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID3379496
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Nameethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c1C
InChIInChI=1S/C23H22ClNO5S/c1-4-29-23(28)20-13(2)22(25-14(20)3)17(26)11-30-19(27)12-31-18-10-6-8-15-7-5-9-16(24)21(15)18/h5-10,25H,4,11-12H2,1-3H3
InChIKeyGQHPGGQCGWIOPW-UHFFFAOYSA-N
XLogP5.13
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2114113
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7701826
ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40564817
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7555292
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4298323
ethyl 2,4-dimethyl-5-[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4008038
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 23740202
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4009249
ethyl 5-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2098440
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5158622
ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524579

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 3379496) is ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c1C.
What is the InChIKey of ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GQHPGGQCGWIOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-4-29-23(28)20-13(2)22(25-14(20)3)17(26)11-30-19(27)12-31-18-10-6-8-15-7-5-9-16(24)21(15)18/h5-10,25H,4,11-12H2,1-3H3.
What are the key properties of ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 459.95 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3379496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).