4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid

C16H17NO3S — CID 61357225

IUPAC4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid
SMILESCCc1ccsc1C(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17NO3S/c1-3-12-8-9-21-14(12)15(18)17(2)10-11-4-6-13(7-5-11)16(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyGYJWVGCDGVNIKV-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.28
Rot. Bonds5

About 4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid

4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid (PubChem CID 61357225) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid
PubChem CID61357225
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid
SMILESCCc1ccsc1C(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17NO3S/c1-3-12-8-9-21-14(12)15(18)17(2)10-11-4-6-13(7-5-11)16(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyGYJWVGCDGVNIKV-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid
CID 80644635
methyl 2-[(3-ethylthiophene-2-carbonyl)-methylamino]acetate
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ethane;3-ethylthiophene-2-carboxylic acid
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4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
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4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid (CID 61357225) is 4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid is CCc1ccsc1C(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid?
The InChIKey is GYJWVGCDGVNIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-12-8-9-21-14(12)15(18)17(2)10-11-4-6-13(7-5-11)16(19)20/h4-9H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid?
4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 61357225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).