(E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid

C13H13N3O3S — CID 79997622

IUPAC(E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NCc2ncc[nH]2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-8-6-10(20-9(8)2-3-12(17)18)13(19)16-7-11-14-4-5-15-11/h2-6H,7H2,1H3,(H,14,15)(H,16,19)(H,17,18)/b3-2+
InChIKeyDLBISDMBBVOMDS-NSCUHMNNSA-N
MW291.33 g/mol
LogP1.81
Rot. Bonds5

About (E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 79997622) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID79997622
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NCc2ncc[nH]2)sc1/C=C/C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-8-6-10(20-9(8)2-3-12(17)18)13(19)16-7-11-14-4-5-15-11/h2-6H,7H2,1H3,(H,14,15)(H,16,19)(H,17,18)/b3-2+
InChIKeyDLBISDMBBVOMDS-NSCUHMNNSA-N
XLogP1.81
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(1H-imidazol-2-ylmethyl)-4-methylthiophene-2-carboxamide
CID 79965240
3-[5-[(2-amino-2-oxoethyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996300
(E)-3-[3-methyl-5-[(1-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 82873784
(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106342219
3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997161
(E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999590
3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79997109
(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999789
(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 106331166
3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997164
N-(1H-imidazol-2-ylmethyl)-5-methoxythiophene-2-carboxamide
CID 110245789
N-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 64531438

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid (CID 79997622) is (E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)NCc2ncc[nH]2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is DLBISDMBBVOMDS-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-6-10(20-9(8)2-3-12(17)18)13(19)16-7-11-14-4-5-15-11/h2-6H,7H2,1H3,(H,14,15)(H,16,19)(H,17,18)/b3-2+.
What are the key properties of (E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79997622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).