5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide

C20H19N4S+ — CID 140790751

IUPAC5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide
SMILESC[n+]1ccc2c(ccn2Cc2cc(/C(N)=N/c3ccccc3)cs2)c1
InChIInChI=1S/C20H19N4S/c1-23-9-8-19-15(12-23)7-10-24(19)13-18-11-16(14-25-18)20(21)22-17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H2,21,22)/q+1
InChIKeyLMQZGIHTOCEBCZ-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.61
Rot. Bonds4

About 5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide

5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide (PubChem CID 140790751) has the molecular formula C20H19N4S+ and a molecular weight of 347.47 g/mol. Its IUPAC name is 5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide.

Molecular Properties

Compound Name5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide
PubChem CID140790751
Molecular FormulaC20H19N4S+
Molecular Weight347.47 g/mol
Exact Mass347.13
IUPAC Name5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide
SMILESC[n+]1ccc2c(ccn2Cc2cc(/C(N)=N/c3ccccc3)cs2)c1
InChIInChI=1S/C20H19N4S/c1-23-9-8-19-15(12-23)7-10-24(19)13-18-11-16(14-25-18)20(21)22-17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H2,21,22)/q+1
InChIKeyLMQZGIHTOCEBCZ-UHFFFAOYSA-N
XLogP3.61
TPSA47.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide?
The IUPAC name of 5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide (CID 140790751) is 5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide.
What is the SMILES notation for 5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide?
The canonical SMILES for 5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide is C[n+]1ccc2c(ccn2Cc2cc(/C(N)=N/c3ccccc3)cs2)c1.
What is the InChIKey of 5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide?
The InChIKey is LMQZGIHTOCEBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N4S/c1-23-9-8-19-15(12-23)7-10-24(19)13-18-11-16(14-25-18)20(21)22-17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H2,21,22)/q+1.
What are the key properties of 5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide?
5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide has a molecular weight of 347.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-phenylthiophene-3-carboximidamide is sourced from PubChem (CID 140790751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).