ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate

C19H19NO4S — CID 23792522

IUPACethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1-n1cccc1
InChIInChI=1S/C19H19NO4S/c1-4-24-19(21)17-14(12-25-18(17)20-9-5-6-10-20)13-7-8-15(22-2)16(11-13)23-3/h5-12H,4H2,1-3H3
InChIKeyGXLGVOGUJHWNMD-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.40
Rot. Bonds6

About ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate (PubChem CID 23792522) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate
PubChem CID23792522
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1-n1cccc1
InChIInChI=1S/C19H19NO4S/c1-4-24-19(21)17-14(12-25-18(17)20-9-5-6-10-20)13-7-8-15(22-2)16(11-13)23-3/h5-12H,4H2,1-3H3
InChIKeyGXLGVOGUJHWNMD-UHFFFAOYSA-N
XLogP4.40
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 23876181
ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 1177249
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 4-(3,4-dimethoxyphenyl)-2-(methylcarbamothioylamino)thiophene-3-carboxylate
CID 8654567
ethyl 4-(3,4-dimethoxyphenyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 5234809
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140
methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 874645
ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 804976
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate
CID 19224458
trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28698161
ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 3611949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate (CID 23792522) is ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1-n1cccc1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate?
The InChIKey is GXLGVOGUJHWNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-4-24-19(21)17-14(12-25-18(17)20-9-5-6-10-20)13-7-8-15(22-2)16(11-13)23-3/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-2-pyrrol-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 23792522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).