cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid

C13H16N2O4S — CID 833312

IUPACcis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1cccs1
InChIInChI=1S/C13H16N2O4S/c16-11(8-4-1-2-5-9(8)13(18)19)14-15-12(17)10-6-3-7-20-10/h3,6-9H,1-2,4-5H2,(H,14,16)(H,15,17)(H,18,19)/t8-,9+/m0/s1
InChIKeyDBRWFJAGJJIIRW-DTWKUNHWSA-N
MW296.35 g/mol
LogP1.40
Rot. Bonds3

About cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 833312) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID833312
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namecis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1cccs1
InChIInChI=1S/C13H16N2O4S/c16-11(8-4-1-2-5-9(8)13(18)19)14-15-12(17)10-6-3-7-20-10/h3,6-9H,1-2,4-5H2,(H,14,16)(H,15,17)(H,18,19)/t8-,9+/m0/s1
InChIKeyDBRWFJAGJJIIRW-DTWKUNHWSA-N
XLogP1.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.40
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 cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid (CID 833312) is cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid is O=C(NNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1cccs1.
What is the InChIKey of cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DBRWFJAGJJIIRW-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-11(8-4-1-2-5-9(8)13(18)19)14-15-12(17)10-6-3-7-20-10/h3,6-9H,1-2,4-5H2,(H,14,16)(H,15,17)(H,18,19)/t8-,9+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 833312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).