ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate

C20H19N3O2S — CID 131717522

IUPACethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate
SMILESCCOC(=O)Sc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1
InChIInChI=1S/C20H19N3O2S/c1-2-25-20(24)26-16-7-5-14(6-8-16)18-19(15-9-11-21-12-10-15)23-13-3-4-17(23)22-18/h5-12H,2-4,13H2,1H3
InChIKeyBQFVZVNNAQVPFI-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.81
Rot. Bonds4

About ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate

ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate (PubChem CID 131717522) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate.

Molecular Properties

Compound Nameethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate
PubChem CID131717522
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Nameethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate
SMILESCCOC(=O)Sc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1
InChIInChI=1S/C20H19N3O2S/c1-2-25-20(24)26-16-7-5-14(6-8-16)18-19(15-9-11-21-12-10-15)23-13-3-4-17(23)22-18/h5-12H,2-4,13H2,1H3
InChIKeyBQFVZVNNAQVPFI-UHFFFAOYSA-N
XLogP4.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate?
The IUPAC name of ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate (CID 131717522) is ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate.
What is the SMILES notation for ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate?
The canonical SMILES for ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate is CCOC(=O)Sc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1.
What is the InChIKey of ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate?
The InChIKey is BQFVZVNNAQVPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-2-25-20(24)26-16-7-5-14(6-8-16)18-19(15-9-11-21-12-10-15)23-13-3-4-17(23)22-18/h5-12H,2-4,13H2,1H3.
What are the key properties of ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate?
ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate has a molecular weight of 365.46 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate is sourced from PubChem (CID 131717522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).