5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid

C13H17NO4S — CID 125120812

IUPAC5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid
SMILESCC[C@H]1C[C@H](NC(=O)c2ccc(C(=O)O)s2)CCO1
InChIInChI=1S/C13H17NO4S/c1-2-9-7-8(5-6-18-9)14-12(15)10-3-4-11(19-10)13(16)17/h3-4,8-9H,2,5-7H2,1H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1
InChIKeyFVPILWCWTSPYEA-BDAKNGLRSA-N
MW283.35 g/mol
LogP2.13
Rot. Bonds4

About 5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid

5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 125120812) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID125120812
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid
SMILESCC[C@H]1C[C@H](NC(=O)c2ccc(C(=O)O)s2)CCO1
InChIInChI=1S/C13H17NO4S/c1-2-9-7-8(5-6-18-9)14-12(15)10-3-4-11(19-10)13(16)17/h3-4,8-9H,2,5-7H2,1H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1
InChIKeyFVPILWCWTSPYEA-BDAKNGLRSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate
CID 90675746
5-({[(Tert-butoxy)carbonyl]amino}methyl)thiophene-2-carboxylic acid
CID 22350606
5-(methoxymethyl)-N-[(3S)-oxan-3-yl]thiophene-2-carboxamide
CID 28665351
5-{[(2-Methoxyethyl)(propyl)amino]carbonyl}thiophene-2-carboxylic acid
CID 74248605
5-((3-(Hydroxymercuri)-2-methoxypropyl)carbamoyl)-2-thiophenecarboxylic acid
CID 3032012
5-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]thiophene-2-carboxylic acid
CID 60730823
5-(3,3,3-Trifluoropropylcarbamoyl)thiophene-2-carboxylic acid
CID 63227467
5-[2-(2,2-Difluoroethoxy)ethylcarbamoyl]thiophene-2-carboxylic acid
CID 105920839
5-(5,5,5-Trifluoropentylcarbamoyl)thiophene-2-carboxylic acid
CID 113328026
5-(4,4,4-Trifluorobutan-2-ylcarbamoyl)thiophene-2-carboxylic acid
CID 114131909
5-(4,4,4-Trifluorobutylcarbamoyl)thiophene-2-carboxylic acid
CID 115521702
5-[1-(2,2,2-Trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
CID 119182927

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid (CID 125120812) is 5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid is CC[C@H]1C[C@H](NC(=O)c2ccc(C(=O)O)s2)CCO1.
What is the InChIKey of 5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is FVPILWCWTSPYEA-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-9-7-8(5-6-18-9)14-12(15)10-3-4-11(19-10)13(16)17/h3-4,8-9H,2,5-7H2,1H3,(H,14,15)(H,16,17)/t8-,9+/m1/s1.
What are the key properties of 5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid?
5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 125120812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).