1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid

C16H15NO3S — CID 145320839

IUPAC1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid
SMILESO=Cc1ccc(CNC2(C(=O)O)CCc3ccccc32)s1
InChIInChI=1S/C16H15NO3S/c18-10-13-6-5-12(21-13)9-17-16(15(19)20)8-7-11-3-1-2-4-14(11)16/h1-6,10,17H,7-9H2,(H,19,20)
InChIKeyIJBJYFUKGPFPFF-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.58
Rot. Bonds5

About 1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid

1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid (PubChem CID 145320839) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid
PubChem CID145320839
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid
SMILESO=Cc1ccc(CNC2(C(=O)O)CCc3ccccc32)s1
InChIInChI=1S/C16H15NO3S/c18-10-13-6-5-12(21-13)9-17-16(15(19)20)8-7-11-3-1-2-4-14(11)16/h1-6,10,17H,7-9H2,(H,19,20)
InChIKeyIJBJYFUKGPFPFF-UHFFFAOYSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 61001699
1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one
CID 145320838
1-anilino-2,3-dihydroindene-1-carboxylic acid
CID 12740130
1-(oxolan-2-ylmethylamino)-2,3-dihydroindene-1-carboxylic acid
CID 60992597
1-(cyclopentylamino)-2,3-dihydroindene-1-carboxylic acid
CID 61001988
1-[(2-methylpyrazol-3-yl)sulfonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 167849495
1-[2-(diethylamino)ethylamino]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 60993938
1-(propylamino)-2,3-dihydroindene-1-carboxamide
CID 60796921
4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid
CID 107149818
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 44720486
5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 167731828
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195

Frequently Asked Questions

What is the IUPAC name of 1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid (CID 145320839) is 1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid is O=Cc1ccc(CNC2(C(=O)O)CCc3ccccc32)s1.
What is the InChIKey of 1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is IJBJYFUKGPFPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-10-13-6-5-12(21-13)9-17-16(15(19)20)8-7-11-3-1-2-4-14(11)16/h1-6,10,17H,7-9H2,(H,19,20).
What are the key properties of 1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid?
1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 145320839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).