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

C15H18N2O5S — CID 51405056

IUPAC(1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1scc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1C
InChIInChI=1S/C15H18N2O5S/c1-6-7(2)23-5-8(6)13(18)16-17-14(19)11-9-3-4-10(22-9)12(11)15(20)21/h5,9-12H,3-4H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10+,11-,12+/m1/s1
InChIKeyAJXALPZZKVFHDX-KXNHARMFSA-N
MW338.39 g/mol
LogP1.00
Rot. Bonds3

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

(1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51405056) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51405056
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name(1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1scc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1C
InChIInChI=1S/C15H18N2O5S/c1-6-7(2)23-5-8(6)13(18)16-17-14(19)11-9-3-4-10(22-9)12(11)15(20)21/h5,9-12H,3-4H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10+,11-,12+/m1/s1
InChIKeyAJXALPZZKVFHDX-KXNHARMFSA-N
XLogP1.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 51405056) is (1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1scc(C(=O)NNC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1C.
What is the InChIKey of (1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AJXALPZZKVFHDX-KXNHARMFSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-6-7(2)23-5-8(6)13(18)16-17-14(19)11-9-3-4-10(22-9)12(11)15(20)21/h5,9-12H,3-4H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10+,11-,12+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51405056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).