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

C13H16N2O4S — CID 6544086

IUPACtrans-(1R,2R)-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-/m1/s1
InChIKeyDBRWFJAGJJIIRW-RKDXNWHRSA-N
MW296.35 g/mol
LogP1.40
Rot. Bonds3

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

trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 6544086) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID6544086
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nametrans-(1R,2R)-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-/m1/s1
InChIKeyDBRWFJAGJJIIRW-RKDXNWHRSA-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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Related Compounds

N'-[(1R,2S)-2-phenylcyclopropanecarbonyl]thiophene-2-carbohydrazide
CID 691734
trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525117
N-[(thiophene-2-carbonylamino)carbamothioyl]cyclohexanecarboxamide
CID 4507493
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]piperidine-2-carboxylic acid
CID 43441254
2-thiophen-2-ylcyclohexane-1-carboxylic acid
CID 79014995
2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 3948884
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 46738372
cis-(1S,2R)-2-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114091889
2-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 4252560
2-cyclopentyl-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
CID 54786564
trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547888

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid (CID 6544086) is trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-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 trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DBRWFJAGJJIIRW-RKDXNWHRSA-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-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-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 trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 6544086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).