(1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C19H24N2O4S — CID 98334471

IUPAC(1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1cc(C(=O)NNC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)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)/t12-,13-,15-,16-/m0/s1
InChIKeyJOQGNRGLWIHDEO-SDADXPQNSA-N
MW376.48 g/mol
LogP2.76
Rot. Bonds4

About (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98334471) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98334471
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name(1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1cc(C(=O)NNC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)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)/t12-,13-,15-,16-/m0/s1
InChIKeyJOQGNRGLWIHDEO-SDADXPQNSA-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'}

Analyze (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 98334471) is (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CCc1cc(C(=O)NNC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)cs1.
What is the InChIKey of (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JOQGNRGLWIHDEO-SDADXPQNSA-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)/t12-,13-,15-,16-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4R)-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 (1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98334471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).