(E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C13H17NO3S2 — CID 113494230

IUPAC(E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCSC(C)CCNC(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C13H17NO3S2/c1-9(18-2)7-8-14-13(17)11-5-3-10(19-11)4-6-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)/b6-4+
InChIKeyAXPGJAQPVDOSMK-GQCTYLIASA-N
MW299.42 g/mol
LogP2.72
Rot. Bonds7

About (E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 113494230) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is (E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID113494230
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name(E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCSC(C)CCNC(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C13H17NO3S2/c1-9(18-2)7-8-14-13(17)11-5-3-10(19-11)4-6-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)/b6-4+
InChIKeyAXPGJAQPVDOSMK-GQCTYLIASA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 113494230) is (E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CSC(C)CCNC(=O)c1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is AXPGJAQPVDOSMK-GQCTYLIASA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-9(18-2)7-8-14-13(17)11-5-3-10(19-11)4-6-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)/b6-4+.
What are the key properties of (E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 299.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 113494230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).