tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate

C16H19NO3S — CID 87676701

IUPACtert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate
SMILESCCc1ccn(-c2ccc(C=O)s2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO3S/c1-5-11-8-9-17(13-7-6-12(10-18)21-13)14(11)15(19)20-16(2,3)4/h6-10H,5H2,1-4H3
InChIKeyFQEDCJQGTYLQDE-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate

tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate (PubChem CID 87676701) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate
PubChem CID87676701
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Nametert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate
SMILESCCc1ccn(-c2ccc(C=O)s2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO3S/c1-5-11-8-9-17(13-7-6-12(10-18)21-13)14(11)15(19)20-16(2,3)4/h6-10H,5H2,1-4H3
InChIKeyFQEDCJQGTYLQDE-UHFFFAOYSA-N
XLogP3.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2-Phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate
CID 2091642
[2-(5-Bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2424772
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629306
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4003315
methyl 5-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]thiophene-2-carboxylate
CID 9660828
4-Phenyl-4H,6H-pyrrolo[2,1-c]thieno[2,3-e][1,4]oxazepin-6-one
CID 379332
[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 97803748
Methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
CID 169168138
Ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
CID 170190117
Ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
CID 170190118
Tert-butyl 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethyl)thiophen-2-yl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
CID 174489485
Ethyl 1-methyl-4-phenyl-3-thiophen-2-ylpyrrole-2-carboxylate
CID 102423191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate (CID 87676701) is tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate is CCc1ccn(-c2ccc(C=O)s2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate?
The InChIKey is FQEDCJQGTYLQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-5-11-8-9-17(13-7-6-12(10-18)21-13)14(11)15(19)20-16(2,3)4/h6-10H,5H2,1-4H3.
What are the key properties of tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate?
tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 87676701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).