3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C13H17NO3S2 — CID 79997109

IUPAC3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCSCCCNC(=O)c1cc(C)c(C=CC(=O)O)s1
InChIInChI=1S/C13H17NO3S2/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)
InChIKeyYNOQFTUWRXDQKO-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.64
Rot. Bonds7

About 3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79997109) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79997109
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCSCCCNC(=O)c1cc(C)c(C=CC(=O)O)s1
InChIInChI=1S/C13H17NO3S2/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)
InChIKeyYNOQFTUWRXDQKO-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 79997109) is 3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CSCCCNC(=O)c1cc(C)c(C=CC(=O)O)s1.
What is the InChIKey of 3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is YNOQFTUWRXDQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/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-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 299.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79997109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).