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

C16H19NO3S — CID 87676700

IUPACtert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate
SMILESCCc1cc(C=O)sc1-n1cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO3S/c1-5-11-9-12(10-18)21-14(11)17-8-6-7-13(17)15(19)20-16(2,3)4/h6-10H,5H2,1-4H3
InChIKeyDRKWIBKHGQPCAP-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.87
Rot. Bonds4

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

tert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate (PubChem CID 87676700) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate
PubChem CID87676700
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Nametert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate
SMILESCCc1cc(C=O)sc1-n1cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO3S/c1-5-11-9-12(10-18)21-14(11)17-8-6-7-13(17)15(19)20-16(2,3)4/h6-10H,5H2,1-4H3
InChIKeyDRKWIBKHGQPCAP-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate (CID 87676700) is tert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate is CCc1cc(C=O)sc1-n1cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate?
The InChIKey is DRKWIBKHGQPCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-5-11-9-12(10-18)21-14(11)17-8-6-7-13(17)15(19)20-16(2,3)4/h6-10H,5H2,1-4H3.
What are the key properties of tert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate?
tert-butyl 1-(3-ethyl-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 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 87676700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).