3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid

C14H13NO3S — CID 51704015

IUPAC3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cccc(C(=O)O)c1)c1cccs1
InChIInChI=1S/C14H13NO3S/c1-9(12-6-3-7-19-12)15-13(16)10-4-2-5-11(8-10)14(17)18/h2-9H,1H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyJUAIDZRPUAJMGT-SECBINFHSA-N
MW275.33 g/mol
LogP2.94
Rot. Bonds4

About 3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid

3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid (PubChem CID 51704015) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
PubChem CID51704015
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cccc(C(=O)O)c1)c1cccs1
InChIInChI=1S/C14H13NO3S/c1-9(12-6-3-7-19-12)15-13(16)10-4-2-5-11(8-10)14(17)18/h2-9H,1H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyJUAIDZRPUAJMGT-SECBINFHSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 768439
3-methyl-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7918060
3-fluoro-N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 7742328
3-methoxy-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7918037
3-(chloromethyl)-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81408549
4-benzoyl-N-(1-thiophen-2-ylethyl)benzamide
CID 17431646
3-(methoxymethyl)-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 31110060
4-amino-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 81408416
4-chloro-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7742310
3-methyl-4-(methylamino)-N-(1-thiophen-2-ylethyl)benzamide
CID 63210486
4-amino-3-fluoro-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81408321
3-(1-thiophen-2-ylethoxy)benzoic acid
CID 82037598

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid (CID 51704015) is 3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid is C[C@@H](NC(=O)c1cccc(C(=O)O)c1)c1cccs1.
What is the InChIKey of 3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid?
The InChIKey is JUAIDZRPUAJMGT-SECBINFHSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-9(12-6-3-7-19-12)15-13(16)10-4-2-5-11(8-10)14(17)18/h2-9H,1H3,(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of 3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid?
3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid has a molecular weight of 275.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 51704015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).