3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C19H24N2O4S — CID 3632515

IUPAC3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1cc(C(=O)NNC(=O)C2C3CCC(C3=C(C)C)C2C(=O)O)cs1
InChIInChI=1S/C19H24N2O4S/c1-4-11-7-10(8-26-11)17(22)20-21-18(23)15-12-5-6-13(14(12)9(2)3)16(15)19(24)25/h7-8,12-13,15-16H,4-6H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyJOQGNRGLWIHDEO-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.76
Rot. Bonds4

About 3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3632515) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3632515
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1cc(C(=O)NNC(=O)C2C3CCC(C3=C(C)C)C2C(=O)O)cs1
InChIInChI=1S/C19H24N2O4S/c1-4-11-7-10(8-26-11)17(22)20-21-18(23)15-12-5-6-13(14(12)9(2)3)16(15)19(24)25/h7-8,12-13,15-16H,4-6H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyJOQGNRGLWIHDEO-UHFFFAOYSA-N
XLogP2.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 3632515) is 3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CCc1cc(C(=O)NNC(=O)C2C3CCC(C3=C(C)C)C2C(=O)O)cs1.
What is the InChIKey of 3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JOQGNRGLWIHDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-4-11-7-10(8-26-11)17(22)20-21-18(23)15-12-5-6-13(14(12)9(2)3)16(15)19(24)25/h7-8,12-13,15-16H,4-6H2,1-3H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3632515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).