3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H19NO3S — CID 60949884

IUPAC3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(c1cccs1)N(C)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H19NO3S/c1-9(12-4-3-7-21-12)17(2)15(18)13-10-5-6-11(8-10)14(13)16(19)20/h3-7,9-11,13-14H,8H2,1-2H3,(H,19,20)
InChIKeyYRFKLYSJZJBFQT-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.79
Rot. Bonds4

About 3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 60949884) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID60949884
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(c1cccs1)N(C)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H19NO3S/c1-9(12-4-3-7-21-12)17(2)15(18)13-10-5-6-11(8-10)14(13)16(19)20/h3-7,9-11,13-14H,8H2,1-2H3,(H,19,20)
InChIKeyYRFKLYSJZJBFQT-UHFFFAOYSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90150394
(1S,2S,3S,4R)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 135353747
3-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81392981
N-methyl-N-(1-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 54873202
3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50877614
N-methyl-N-(1-thiophen-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 60964201
(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717305
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425
N-methyl-6-oxo-N-(1-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 112728802
(2R)-2-amino-N-methyl-N-(1-thiophen-2-ylethyl)propanamide;hydrochloride
CID 119291307
2-amino-N-methyl-2-thiophen-2-yl-N-(1-thiophen-2-ylethyl)acetamide
CID 115286728
1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid
CID 64561952

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 60949884) is 3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(c1cccs1)N(C)C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YRFKLYSJZJBFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-9(12-4-3-7-21-12)17(2)15(18)13-10-5-6-11(8-10)14(13)16(19)20/h3-7,9-11,13-14H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1-thiophen-2-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 60949884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).