(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C15H21NO3S — CID 79996479

IUPAC(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCC(NC(=O)c1cc(C)c(/C=C/C(=O)O)s1)C(C)C
InChIInChI=1S/C15H21NO3S/c1-5-11(9(2)3)16-15(19)13-8-10(4)12(20-13)6-7-14(17)18/h6-9,11H,5H2,1-4H3,(H,16,19)(H,17,18)/b7-6+
InChIKeyDBYPUTFSADVHPV-VOTSOKGWSA-N
MW295.40 g/mol
LogP3.32
Rot. Bonds6

About (E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79996479) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79996479
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCC(NC(=O)c1cc(C)c(/C=C/C(=O)O)s1)C(C)C
InChIInChI=1S/C15H21NO3S/c1-5-11(9(2)3)16-15(19)13-8-10(4)12(20-13)6-7-14(17)18/h6-9,11H,5H2,1-4H3,(H,16,19)(H,17,18)/b7-6+
InChIKeyDBYPUTFSADVHPV-VOTSOKGWSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 80000000
3-[5-[(2-amino-2-oxoethyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996300
(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
3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997161
(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106342219
(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
3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996314
3-[2-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320
(E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996677
(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106217915

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 79996479) is (E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CCC(NC(=O)c1cc(C)c(/C=C/C(=O)O)s1)C(C)C.
What is the InChIKey of (E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is DBYPUTFSADVHPV-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-11(9(2)3)16-15(19)13-8-10(4)12(20-13)6-7-14(17)18/h6-9,11H,5H2,1-4H3,(H,16,19)(H,17,18)/b7-6+.
What are the key properties of (E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79996479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).