3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid

C13H17NO4S — CID 79997161

IUPAC3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCOCCCNC(=O)c1cc(C)c(C=CC(=O)O)s1
InChIInChI=1S/C13H17NO4S/c1-9-8-11(13(17)14-6-3-7-18-2)19-10(9)4-5-12(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyFTORVCRLLWNRPN-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.92
Rot. Bonds7

About 3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid

3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 79997161) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID79997161
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCOCCCNC(=O)c1cc(C)c(C=CC(=O)O)s1
InChIInChI=1S/C13H17NO4S/c1-9-8-11(13(17)14-6-3-7-18-2)19-10(9)4-5-12(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyFTORVCRLLWNRPN-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.92
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-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79997109
(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-[5-[(2-amino-2-oxoethyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996300
(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
(E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997622
(E)-3-[3-methyl-5-[(1-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 82873784
5-bromo-N-[3-(2-methoxyethoxy)propyl]-4-methylthiophene-2-carboxamide
CID 79952577
(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79996479
methyl (E)-3-[3-methyl-5-(methylcarbamoyl)thiophen-2-yl]prop-2-enoate
CID 155466663
3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996314

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid (CID 79997161) is 3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid is COCCCNC(=O)c1cc(C)c(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is FTORVCRLLWNRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-8-11(13(17)14-6-3-7-18-2)19-10(9)4-5-12(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79997161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).