4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid

C14H13F2NO2S — CID 106006335

IUPAC4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
SMILESCCc1ccc(CNc2ccc(C(=O)O)c(F)c2F)s1
InChIInChI=1S/C14H13F2NO2S/c1-2-8-3-4-9(20-8)7-17-11-6-5-10(14(18)19)12(15)13(11)16/h3-6,17H,2,7H2,1H3,(H,18,19)
InChIKeyRLPDTAFBSQGHQL-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.90
Rot. Bonds5

About 4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid

4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid (PubChem CID 106006335) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
PubChem CID106006335
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
SMILESCCc1ccc(CNc2ccc(C(=O)O)c(F)c2F)s1
InChIInChI=1S/C14H13F2NO2S/c1-2-8-3-4-9(20-8)7-17-11-6-5-10(14(18)19)12(15)13(11)16/h3-6,17H,2,7H2,1H3,(H,18,19)
InChIKeyRLPDTAFBSQGHQL-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Thiophene-2-amido)benzoic acid
CID 746807
4-[(Thiophen-2-ylmethyl)-amino]-benzoic acid
CID 744861
2-(thiophen-3-ylmethylamino)benzoic Acid
CID 1939718
Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
4-Methyl-3-{[(5-methyl-2-thienyl)methyl]amino}benzoic acid
CID 6492093
4-[[(3-Methyl-2-thienyl)carbonyl]amino]benzoic acid
CID 3236748
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid
CID 649392
4-[3-(4-Oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-propionylamino]-benzoic acid
CID 1565449
2-[(2-Thienylmethyl)amino]benzoic acid
CID 6472859
4-({3-[(2-Thienylcarbonyl)amino]benzoyl}amino)benzoic acid
CID 1358145
4-{[2-(Thiophen-2-yl)ethyl]amino}benzoic acid
CID 13079685
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzoic acid
CID 947836

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid (CID 106006335) is 4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid is CCc1ccc(CNc2ccc(C(=O)O)c(F)c2F)s1.
What is the InChIKey of 4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
The InChIKey is RLPDTAFBSQGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-2-8-3-4-9(20-8)7-17-11-6-5-10(14(18)19)12(15)13(11)16/h3-6,17H,2,7H2,1H3,(H,18,19).
What are the key properties of 4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid has a molecular weight of 297.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 106006335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).