2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid

C15H15NO4S — CID 82886276

IUPAC2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H15NO4S/c17-15(18)8-11-2-3-12(21-11)9-16-10-1-4-13-14(7-10)20-6-5-19-13/h1-4,7,16H,5-6,8-9H2,(H,17,18)
InChIKeyQLYALSQBKPGRTI-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.76
Rot. Bonds5

About 2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid

2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82886276) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
PubChem CID82886276
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H15NO4S/c17-15(18)8-11-2-3-12(21-11)9-16-10-1-4-13-14(7-10)20-6-5-19-13/h1-4,7,16H,5-6,8-9H2,(H,17,18)
InChIKeyQLYALSQBKPGRTI-UHFFFAOYSA-N
XLogP2.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232399
2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82886489
2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894842
2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid
CID 82886893
2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid
CID 82888790
2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid
CID 82886527
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
CID 103232395
5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103233832
2-[5-[[(6-ethoxy-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82885833
2-[5-[(ethoxyamino)methyl]thiophen-2-yl]acetic acid
CID 82885844
2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82886723
N-[(5-ethylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 62345020

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid (CID 82886276) is 2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is QLYALSQBKPGRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c17-15(18)8-11-2-3-12(21-11)9-16-10-1-4-13-14(7-10)20-6-5-19-13/h1-4,7,16H,5-6,8-9H2,(H,17,18).
What are the key properties of 2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82886276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).