1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid

C14H15N3O3S — CID 107496785

IUPAC1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)NCCn2cnc(C(=O)O)c2)s1
InChIInChI=1S/C14H15N3O3S/c1-10-2-3-11(21-10)4-5-13(18)15-6-7-17-8-12(14(19)20)16-9-17/h2-5,8-9H,6-7H2,1H3,(H,15,18)(H,19,20)/b5-4+
InChIKeyBOFQCSWDTQCVOI-SNAWJCMRSA-N
MW305.36 g/mol
LogP1.78
Rot. Bonds6

About 1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid

1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496785) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496785
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)NCCn2cnc(C(=O)O)c2)s1
InChIInChI=1S/C14H15N3O3S/c1-10-2-3-11(21-10)4-5-13(18)15-6-7-17-8-12(14(19)20)16-9-17/h2-5,8-9H,6-7H2,1H3,(H,15,18)(H,19,20)/b5-4+
InChIKeyBOFQCSWDTQCVOI-SNAWJCMRSA-N
XLogP1.78
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid (CID 107496785) is 1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid is Cc1ccc(/C=C/C(=O)NCCn2cnc(C(=O)O)c2)s1.
What is the InChIKey of 1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is BOFQCSWDTQCVOI-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-10-2-3-11(21-10)4-5-13(18)15-6-7-17-8-12(14(19)20)16-9-17/h2-5,8-9H,6-7H2,1H3,(H,15,18)(H,19,20)/b5-4+.
What are the key properties of 1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).