3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H19NO3S — CID 77037163

IUPAC3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(C=CC(=O)NC2C3CCC(C3)C2C(=O)O)s1
InChIInChI=1S/C16H19NO3S/c1-9-2-5-12(21-9)6-7-13(18)17-15-11-4-3-10(8-11)14(15)16(19)20/h2,5-7,10-11,14-15H,3-4,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyGMWPXQAYZWZLPL-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.69
Rot. Bonds4

About 3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 77037163) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID77037163
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(C=CC(=O)NC2C3CCC(C3)C2C(=O)O)s1
InChIInChI=1S/C16H19NO3S/c1-9-2-5-12(21-9)6-7-13(18)17-15-11-4-3-10(8-11)14(15)16(19)20/h2,5-7,10-11,14-15H,3-4,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyGMWPXQAYZWZLPL-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 77037163) is 3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc(C=CC(=O)NC2C3CCC(C3)C2C(=O)O)s1.
What is the InChIKey of 3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GMWPXQAYZWZLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-9-2-5-12(21-9)6-7-13(18)17-15-11-4-3-10(8-11)14(15)16(19)20/h2,5-7,10-11,14-15H,3-4,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methylthiophen-2-yl)prop-2-enoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 77037163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).