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

C14H16N2O5S — CID 98289173

IUPAC(1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccsc1C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C14H16N2O5S/c1-6-4-5-22-11(6)13(18)16-15-12(17)9-7-2-3-8(21-7)10(9)14(19)20/h4-5,7-10H,2-3H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t7-,8-,9+,10-/m0/s1
InChIKeyVCLCYBCASZVNOJ-QEYWKRMJSA-N
MW324.36 g/mol
LogP0.70
Rot. Bonds3

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

(1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98289173) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98289173
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name(1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccsc1C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C14H16N2O5S/c1-6-4-5-22-11(6)13(18)16-15-12(17)9-7-2-3-8(21-7)10(9)14(19)20/h4-5,7-10H,2-3H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t7-,8-,9+,10-/m0/s1
InChIKeyVCLCYBCASZVNOJ-QEYWKRMJSA-N
XLogP0.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.70
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,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98289173) is (1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccsc1C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VCLCYBCASZVNOJ-QEYWKRMJSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-6-4-5-22-11(6)13(18)16-15-12(17)9-7-2-3-8(21-7)10(9)14(19)20/h4-5,7-10H,2-3H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t7-,8-,9+,10-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98289173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).