2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid

C13H13N3O3S — CID 81410521

IUPAC2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
SMILESC[C@@H](NC(=O)Nc1sccc1C(=O)O)c1ccncc1
InChIInChI=1S/C13H13N3O3S/c1-8(9-2-5-14-6-3-9)15-13(19)16-11-10(12(17)18)4-7-20-11/h2-8H,1H3,(H,17,18)(H2,15,16,19)/t8-/m1/s1
InChIKeyZIZSIDAPUQLCSZ-MRVPVSSYSA-N
MW291.33 g/mol
LogP2.72
Rot. Bonds4

About 2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid

2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 81410521) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
PubChem CID81410521
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
SMILESC[C@@H](NC(=O)Nc1sccc1C(=O)O)c1ccncc1
InChIInChI=1S/C13H13N3O3S/c1-8(9-2-5-14-6-3-9)15-13(19)16-11-10(12(17)18)4-7-20-11/h2-8H,1H3,(H,17,18)(H2,15,16,19)/t8-/m1/s1
InChIKeyZIZSIDAPUQLCSZ-MRVPVSSYSA-N
XLogP2.72
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81349543
2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81347210
2-[[(1R)-1-thiophen-2-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81409009
2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 113457894
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114260
2-(5-methylhexan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113828
2-(4-hydroxybutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 83186689
2-(1-methoxypropan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 55178855
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347
2-(1-phenylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114756
2-[1-(diethylamino)propan-2-ylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114786
2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid
CID 63114207

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid (CID 81410521) is 2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid is C[C@@H](NC(=O)Nc1sccc1C(=O)O)c1ccncc1.
What is the InChIKey of 2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is ZIZSIDAPUQLCSZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(9-2-5-14-6-3-9)15-13(19)16-11-10(12(17)18)4-7-20-11/h2-8H,1H3,(H,17,18)(H2,15,16,19)/t8-/m1/s1.
What are the key properties of 2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid?
2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 81410521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).