4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid

C17H19NO4S — CID 154742027

IUPAC4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1CCNC(=O)c1sc(C)cc1C
InChIInChI=1S/C17H19NO4S/c1-10-8-11(2)23-15(10)16(19)18-7-6-12-4-5-13(17(20)21)9-14(12)22-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyVJNYBGZACRQXIV-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.04
Rot. Bonds6

About 4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid

4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid (PubChem CID 154742027) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid
PubChem CID154742027
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1CCNC(=O)c1sc(C)cc1C
InChIInChI=1S/C17H19NO4S/c1-10-8-11(2)23-15(10)16(19)18-7-6-12-4-5-13(17(20)21)9-14(12)22-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyVJNYBGZACRQXIV-UHFFFAOYSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid
CID 138029124
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 110601493
4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182295
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106
4-acetamido-N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]benzamide
CID 110795325
N-[2-(2-methoxyphenyl)ethyl]-3-methylthiophene-2-carboxamide
CID 31115178
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110615920
3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid
CID 138029125
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
3,4-dimethoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 110739313
2-[2-[(3-methoxythiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 81121353
4-ethyl-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 129196340

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid (CID 154742027) is 4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1CCNC(=O)c1sc(C)cc1C.
What is the InChIKey of 4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid?
The InChIKey is VJNYBGZACRQXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10-8-11(2)23-15(10)16(19)18-7-6-12-4-5-13(17(20)21)9-14(12)22-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid?
4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]-3-methoxybenzoic acid is sourced from PubChem (CID 154742027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).