N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide

C22H21N5O2S — CID 122454266

IUPACN-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide
SMILESCc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)NC#N)cc2n1CCCCO
InChIInChI=1S/C22H21N5O2S/c1-15-10-16(26-8-6-24-14-26)4-5-17(15)18-11-20-19(27(18)7-2-3-9-28)12-21(30-20)22(29)25-13-23/h4-6,8,10-12,14,28H,2-3,7,9H2,1H3,(H,25,29)
InChIKeyFYIGFCZKNGYMGO-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.85
Rot. Bonds7

About N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide

N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide (PubChem CID 122454266) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide
PubChem CID122454266
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide
SMILESCc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)NC#N)cc2n1CCCCO
InChIInChI=1S/C22H21N5O2S/c1-15-10-16(26-8-6-24-14-26)4-5-17(15)18-11-20-19(27(18)7-2-3-9-28)12-21(30-20)22(29)25-13-23/h4-6,8,10-12,14,28H,2-3,7,9H2,1H3,(H,25,29)
InChIKeyFYIGFCZKNGYMGO-UHFFFAOYSA-N
XLogP3.85
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide?
The IUPAC name of N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide (CID 122454266) is N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide.
What is the SMILES notation for N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide?
The canonical SMILES for N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide is Cc1cc(-n2ccnc2)ccc1-c1cc2sc(C(=O)NC#N)cc2n1CCCCO.
What is the InChIKey of N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide?
The InChIKey is FYIGFCZKNGYMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15-10-16(26-8-6-24-14-26)4-5-17(15)18-11-20-19(27(18)7-2-3-9-28)12-21(30-20)22(29)25-13-23/h4-6,8,10-12,14,28H,2-3,7,9H2,1H3,(H,25,29).
What are the key properties of N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide?
N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-(4-hydroxybutyl)-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxamide is sourced from PubChem (CID 122454266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).