4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol

C19H19N5S — CID 157183778

IUPAC4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol
SMILESCS.Nc1ncc2[nH]ccc2c1C#Cc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C18H15N5.CH4S/c19-17-15(14-7-8-20-16(14)11-23-17)6-3-12-1-4-13(5-2-12)18-21-9-10-22-18;1-2/h1-2,4-5,7-8,11,20H,9-10H2,(H2,19,23)(H,21,22);2H,1H3
InChIKeyAOWIKUBVUBBERB-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.44
Rot. Bonds1

About 4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol

4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol (PubChem CID 157183778) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol.

Molecular Properties

Compound Name4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol
PubChem CID157183778
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol
SMILESCS.Nc1ncc2[nH]ccc2c1C#Cc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C18H15N5.CH4S/c19-17-15(14-7-8-20-16(14)11-23-17)6-3-12-1-4-13(5-2-12)18-21-9-10-22-18;1-2/h1-2,4-5,7-8,11,20H,9-10H2,(H2,19,23)(H,21,22);2H,1H3
InChIKeyAOWIKUBVUBBERB-UHFFFAOYSA-N
XLogP2.44
TPSA79.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol?
The IUPAC name of 4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol (CID 157183778) is 4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol.
What is the SMILES notation for 4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol?
The canonical SMILES for 4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol is CS.Nc1ncc2[nH]ccc2c1C#Cc1ccc(C2=NCCN2)cc1.
What is the InChIKey of 4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol?
The InChIKey is AOWIKUBVUBBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5.CH4S/c19-17-15(14-7-8-20-16(14)11-23-17)6-3-12-1-4-13(5-2-12)18-21-9-10-22-18;1-2/h1-2,4-5,7-8,11,20H,9-10H2,(H2,19,23)(H,21,22);2H,1H3.
What are the key properties of 4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol?
4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol has a molecular weight of 349.46 g/mol, XLogP of 2.44, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol is sourced from PubChem (CID 157183778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).