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

C15H21NO3S — CID 106331166

IUPAC(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCC(C)(CC)NC(=O)c1cc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C15H21NO3S/c1-5-15(4,6-2)16-14(19)12-9-10(3)11(20-12)7-8-13(17)18/h7-9H,5-6H2,1-4H3,(H,16,19)(H,17,18)/b8-7+
InChIKeyNSPFYNDBVITLAV-BQYQJAHWSA-N
MW295.40 g/mol
LogP3.46
Rot. Bonds6

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

(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 106331166) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID106331166
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCC(C)(CC)NC(=O)c1cc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C15H21NO3S/c1-5-15(4,6-2)16-14(19)12-9-10(3)11(20-12)7-8-13(17)18/h7-9H,5-6H2,1-4H3,(H,16,19)(H,17,18)/b8-7+
InChIKeyNSPFYNDBVITLAV-BQYQJAHWSA-N
XLogP3.46
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 ≤ 53.46
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

3-[5-[(2-amino-2-oxoethyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996300
(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79996479
3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997164
(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106217915
3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997161
(E)-3-[4-methyl-3-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331156
(E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999590
(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106342219
3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79997109
N-(1-hydroxy-2-methylbutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 64556214
3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996314
(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331153

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 106331166) is (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CCC(C)(CC)NC(=O)c1cc(C)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is NSPFYNDBVITLAV-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-15(4,6-2)16-14(19)12-9-10(3)11(20-12)7-8-13(17)18/h7-9H,5-6H2,1-4H3,(H,16,19)(H,17,18)/b8-7+.
What are the key properties of (E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.46, 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-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 106331166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).