ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate

C15H15FN2O3S — CID 170190117

IUPACethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(SC(C)=O)cn1Cc1ccnc(F)c1
InChIInChI=1S/C15H15FN2O3S/c1-3-21-15(20)13-7-12(22-10(2)19)9-18(13)8-11-4-5-17-14(16)6-11/h4-7,9H,3,8H2,1-2H3
InChIKeyNWTTYJNCIJPJQH-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.89
Rot. Bonds5

About ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate

ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate (PubChem CID 170190117) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
PubChem CID170190117
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Nameethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(SC(C)=O)cn1Cc1ccnc(F)c1
InChIInChI=1S/C15H15FN2O3S/c1-3-21-15(20)13-7-12(22-10(2)19)9-18(13)8-11-4-5-17-14(16)6-11/h4-7,9H,3,8H2,1-2H3
InChIKeyNWTTYJNCIJPJQH-UHFFFAOYSA-N
XLogP2.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate (CID 170190117) is ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cc(SC(C)=O)cn1Cc1ccnc(F)c1.
What is the InChIKey of ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
The InChIKey is NWTTYJNCIJPJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-3-21-15(20)13-7-12(22-10(2)19)9-18(13)8-11-4-5-17-14(16)6-11/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 170190117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).