3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C13H17NO4S — CID 79692298

IUPAC3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCOCCCCNC(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-18-7-3-2-6-14-13(17)10-8-11(19-9-10)4-5-12(15)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyMJMGKSPREUQEDE-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.00
Rot. Bonds8

About 3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79692298) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79692298
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCOCCCCNC(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-18-7-3-2-6-14-13(17)10-8-11(19-9-10)4-5-12(15)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyMJMGKSPREUQEDE-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690979
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
3-[4-(2-pyridin-4-ylethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692489
3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690462
(E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 115357150
3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684255
3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691555
3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691181
(E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 81178535
methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate
CID 43423629
3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692507
3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997161

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 79692298) is 3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is COCCCCNC(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MJMGKSPREUQEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-7-3-2-6-14-13(17)10-8-11(19-9-10)4-5-12(15)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79692298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).