5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid

C14H15N3O3S — CID 6261064

IUPAC5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/NC(=O)Cc1cccn1C)c1ccc(C(=O)O)s1
InChIInChI=1S/C14H15N3O3S/c1-9(11-5-6-12(21-11)14(19)20)15-16-13(18)8-10-4-3-7-17(10)2/h3-7H,8H2,1-2H3,(H,16,18)(H,19,20)/b15-9-
InChIKeyRMQVJKGJLPXMIK-DHDCSXOGSA-N
MW305.36 g/mol
LogP1.87
Rot. Bonds5

About 5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid

5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid (PubChem CID 6261064) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid
PubChem CID6261064
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/NC(=O)Cc1cccn1C)c1ccc(C(=O)O)s1
InChIInChI=1S/C14H15N3O3S/c1-9(11-5-6-12(21-11)14(19)20)15-16-13(18)8-10-4-3-7-17(10)2/h3-7H,8H2,1-2H3,(H,16,18)(H,19,20)/b15-9-
InChIKeyRMQVJKGJLPXMIK-DHDCSXOGSA-N
XLogP1.87
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid (CID 6261064) is 5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid is C/C(=N/NC(=O)Cc1cccn1C)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid?
The InChIKey is RMQVJKGJLPXMIK-DHDCSXOGSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9(11-5-6-12(21-11)14(19)20)15-16-13(18)8-10-4-3-7-17(10)2/h3-7H,8H2,1-2H3,(H,16,18)(H,19,20)/b15-9-.
What are the key properties of 5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid?
5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-C-methyl-N-[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbonimidoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 6261064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).