tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate

C20H20N2O4S2 — CID 66886468

IUPACtert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C20H20N2O4S2/c1-20(2,3)26-18(23)9-7-15-11-13-22(14-15)28(24,25)19-10-8-17(27-19)16-6-4-5-12-21-16/h4-14H,1-3H3
InChIKeyHHFXDZGVDGSFMC-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate

tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate (PubChem CID 66886468) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate
PubChem CID66886468
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Nametert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C20H20N2O4S2/c1-20(2,3)26-18(23)9-7-15-11-13-22(14-15)28(24,25)19-10-8-17(27-19)16-6-4-5-12-21-16/h4-14H,1-3H3
InChIKeyHHFXDZGVDGSFMC-UHFFFAOYSA-N
XLogP4.20
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate (CID 66886468) is tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c1.
What is the InChIKey of tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate?
The InChIKey is HHFXDZGVDGSFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-20(2,3)26-18(23)9-7-15-11-13-22(14-15)28(24,25)19-10-8-17(27-19)16-6-4-5-12-21-16/h4-14H,1-3H3.
What are the key properties of tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate?
tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate has a molecular weight of 416.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 66886468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).