(1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C17H20N2O4S — CID 100718201

IUPAC(1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1sccc1C(N)=O)[C@@H]2C(=O)O
InChIInChI=1S/C17H20N2O4S/c1-7(2)11-8-3-4-9(11)13(17(22)23)12(8)15(21)19-16-10(14(18)20)5-6-24-16/h5-6,8-9,12-13H,3-4H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t8-,9-,12+,13+/m0/s1
InChIKeyFXOAOFAUHRVQQY-RBJBARPLSA-N
MW348.42 g/mol
LogP2.48
Rot. Bonds4

About (1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100718201) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100718201
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1sccc1C(N)=O)[C@@H]2C(=O)O
InChIInChI=1S/C17H20N2O4S/c1-7(2)11-8-3-4-9(11)13(17(22)23)12(8)15(21)19-16-10(14(18)20)5-6-24-16/h5-6,8-9,12-13H,3-4H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t8-,9-,12+,13+/m0/s1
InChIKeyFXOAOFAUHRVQQY-RBJBARPLSA-N
XLogP2.48
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)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,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 100718201) is (1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1sccc1C(N)=O)[C@@H]2C(=O)O.
What is the InChIKey of (1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FXOAOFAUHRVQQY-RBJBARPLSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-7(2)11-8-3-4-9(11)13(17(22)23)12(8)15(21)19-16-10(14(18)20)5-6-24-16/h5-6,8-9,12-13H,3-4H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t8-,9-,12+,13+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[(3-carbamoylthiophen-2-yl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100718201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).