2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid

C14H13FN2O3S — CID 81347210

IUPAC2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
SMILESC[C@@H](NC(=O)Nc1sccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3S/c1-8(9-2-4-10(15)5-3-9)16-14(20)17-12-11(13(18)19)6-7-21-12/h2-8H,1H3,(H,18,19)(H2,16,17,20)/t8-/m1/s1
InChIKeyGEGQGEXAEBOVAS-MRVPVSSYSA-N
MW308.33 g/mol
LogP3.47
Rot. Bonds4

About 2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid

2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 81347210) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
PubChem CID81347210
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
SMILESC[C@@H](NC(=O)Nc1sccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3S/c1-8(9-2-4-10(15)5-3-9)16-14(20)17-12-11(13(18)19)6-7-21-12/h2-8H,1H3,(H,18,19)(H2,16,17,20)/t8-/m1/s1
InChIKeyGEGQGEXAEBOVAS-MRVPVSSYSA-N
XLogP3.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81349543
2-[[(1R)-1-pyridin-4-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81410521
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-(4-hydroxybutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 83186689
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
2-(1-methoxypropan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 55178855
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114260
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
2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114238

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid (CID 81347210) is 2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid is C[C@@H](NC(=O)Nc1sccc1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is GEGQGEXAEBOVAS-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-8(9-2-4-10(15)5-3-9)16-14(20)17-12-11(13(18)19)6-7-21-12/h2-8H,1H3,(H,18,19)(H2,16,17,20)/t8-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid?
2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 81347210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).