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

C15H18N2O4S — CID 11895842

IUPAC(1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccsc1C(=O)NNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-7-4-5-22-12(7)14(19)17-16-13(18)10-8-2-3-9(6-8)11(10)15(20)21/h4-5,8-11H,2-3,6H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9+,10-,11+/m1/s1
InChIKeySRUGCRNUVIHRLB-YTWAJWBKSA-N
MW322.39 g/mol
LogP1.56
Rot. Bonds3

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

(1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11895842) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11895842
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccsc1C(=O)NNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C15H18N2O4S/c1-7-4-5-22-12(7)14(19)17-16-13(18)10-8-2-3-9(6-8)11(10)15(20)21/h4-5,8-11H,2-3,6H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9+,10-,11+/m1/s1
InChIKeySRUGCRNUVIHRLB-YTWAJWBKSA-N
XLogP1.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 11895842) is (1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccsc1C(=O)NNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SRUGCRNUVIHRLB-YTWAJWBKSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-7-4-5-22-12(7)14(19)17-16-13(18)10-8-2-3-9(6-8)11(10)15(20)21/h4-5,8-11H,2-3,6H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9+,10-,11+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11895842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).