ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate

C18H17NO2S — CID 44817557

IUPACethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2)sc(-c2ccccc2)c1C
InChIInChI=1S/C18H17NO2S/c1-3-21-18(20)15-13(2)16(14-9-5-4-6-10-14)22-17(15)19-11-7-8-12-19/h4-12H,3H2,1-2H3
InChIKeyDPGOSHSZXQPLPI-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.69
Rot. Bonds4

About ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate

ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate (PubChem CID 44817557) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate
PubChem CID44817557
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Nameethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2)sc(-c2ccccc2)c1C
InChIInChI=1S/C18H17NO2S/c1-3-21-18(20)15-13(2)16(14-9-5-4-6-10-14)22-17(15)19-11-7-8-12-19/h4-12H,3H2,1-2H3
InChIKeyDPGOSHSZXQPLPI-UHFFFAOYSA-N
XLogP4.69
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,6,7-Tetrahydro-2-(1H-pyrrol-1-yl)benzo(b)thiophene-3-carboxylic acid
CID 913166
4,5-Dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid
CID 900051
Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
CID 874726
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910
2-(3-Formyl-2,5-dimethyl-1-pyrrolyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester
CID 879331
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
Ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate chloride
CID 16195926
Ethyl 7-oxo-2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 618382
ethyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 717635
Ethyl 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 2879073
4,5-Dimethyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-pyridin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 3476719

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate (CID 44817557) is ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate is CCOC(=O)c1c(-n2cccc2)sc(-c2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate?
The InChIKey is DPGOSHSZXQPLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-3-21-18(20)15-13(2)16(14-9-5-4-6-10-14)22-17(15)19-11-7-8-12-19/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate?
ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-phenyl-2-pyrrol-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 44817557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).