ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate

C21H26FNO4S — CID 17401457

IUPACethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)CSCc2cc(F)ccc2OC)c(C)n(CC)c1C
InChIInChI=1S/C21H26FNO4S/c1-6-23-13(3)19(20(14(23)4)21(25)27-7-2)17(24)12-28-11-15-10-16(22)8-9-18(15)26-5/h8-10H,6-7,11-12H2,1-5H3
InChIKeyNZKGTEHHJOVPBX-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.57
Rot. Bonds9

About ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 17401457) has the molecular formula C21H26FNO4S and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID17401457
Molecular FormulaC21H26FNO4S
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Nameethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)CSCc2cc(F)ccc2OC)c(C)n(CC)c1C
InChIInChI=1S/C21H26FNO4S/c1-6-23-13(3)19(20(14(23)4)21(25)27-7-2)17(24)12-28-11-15-10-16(22)8-9-18(15)26-5/h8-10H,6-7,11-12H2,1-5H3
InChIKeyNZKGTEHHJOVPBX-UHFFFAOYSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-(4-fluorophenyl)acetamide
CID 8965975
2-(2-chloroprop-2-enylsulfanylmethyl)-4-fluoro-1-methoxybenzene
CID 86882684
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8966348
N-(3,4-diethoxyphenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8966690
N-(2,4-dimethylphenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8966249
4-[[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]amino]benzamide
CID 8966272
ethyl 2-[(5-fluoro-2-methoxyphenyl)methylamino]acetate
CID 115257355
N-[(2,3-dimethoxyphenyl)methyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 8966714
N-(4-bromophenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8965927
propyl 5-fluoro-2-methoxybenzoate
CID 78846828
2-(5-fluoro-2-methoxyphenyl)-N,N-dipropylacetamide
CID 110767187
N-(2-chloro-4,6-dimethylphenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8966903

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate (CID 17401457) is ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C(=O)CSCc2cc(F)ccc2OC)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is NZKGTEHHJOVPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO4S/c1-6-23-13(3)19(20(14(23)4)21(25)27-7-2)17(24)12-28-11-15-10-16(22)8-9-18(15)26-5/h8-10H,6-7,11-12H2,1-5H3.
What are the key properties of ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 17401457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).