ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate

C19H12IN3O2S — CID 69018954

IUPACethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(I)c(C#N)c1-c1ccc(-c2sccc2C#N)cc1
InChIInChI=1S/C19H12IN3O2S/c1-2-25-19(24)16-15(14(10-22)18(20)23-16)11-3-5-12(6-4-11)17-13(9-21)7-8-26-17/h3-8,23H,2H2,1H3
InChIKeyYUARQWWSGONUKB-UHFFFAOYSA-N
MW473.30 g/mol
LogP4.93
Rot. Bonds4

About ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate

ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate (PubChem CID 69018954) has the molecular formula C19H12IN3O2S and a molecular weight of 473.30 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate
PubChem CID69018954
Molecular FormulaC19H12IN3O2S
Molecular Weight473.30 g/mol
Exact Mass472.97
IUPAC Nameethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(I)c(C#N)c1-c1ccc(-c2sccc2C#N)cc1
InChIInChI=1S/C19H12IN3O2S/c1-2-25-19(24)16-15(14(10-22)18(20)23-16)11-3-5-12(6-4-11)17-13(9-21)7-8-26-17/h3-8,23H,2H2,1H3
InChIKeyYUARQWWSGONUKB-UHFFFAOYSA-N
XLogP4.93
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate (CID 69018954) is ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(I)c(C#N)c1-c1ccc(-c2sccc2C#N)cc1.
What is the InChIKey of ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate?
The InChIKey is YUARQWWSGONUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12IN3O2S/c1-2-25-19(24)16-15(14(10-22)18(20)23-16)11-3-5-12(6-4-11)17-13(9-21)7-8-26-17/h3-8,23H,2H2,1H3.
What are the key properties of ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate?
ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate has a molecular weight of 473.30 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[4-(3-cyanothiophen-2-yl)phenyl]-5-iodo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 69018954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).