4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid

C16H17NO2S — CID 103239487

IUPAC4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1CCc2ccccc21
InChIInChI=1S/C16H17NO2S/c1-10-12(8-15(20-10)16(18)19)9-17-14-7-6-11-4-2-3-5-13(11)14/h2-5,8,14,17H,6-7,9H2,1H3,(H,18,19)
InChIKeyRECVPRBNKKVSFA-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.53
Rot. Bonds4

About 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103239487) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103239487
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1CCc2ccccc21
InChIInChI=1S/C16H17NO2S/c1-10-12(8-15(20-10)16(18)19)9-17-14-7-6-11-4-2-3-5-13(11)14/h2-5,8,14,17H,6-7,9H2,1H3,(H,18,19)
InChIKeyRECVPRBNKKVSFA-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid
CID 20890238
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103248610
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]furan-3-carboxylic acid
CID 104608081
3-(2,3-dihydro-1H-inden-1-ylamino)propanoic acid
CID 43088449
3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-4-fluorobenzamide
CID 43652118
N-[2-(2,3-dihydro-1H-inden-1-ylamino)ethyl]acetamide
CID 43206104
2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-4-fluorophenol
CID 103948018
benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53379225

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid (CID 103239487) is 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNC1CCc2ccccc21.
What is the InChIKey of 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is RECVPRBNKKVSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-10-12(8-15(20-10)16(18)19)9-17-14-7-6-11-4-2-3-5-13(11)14/h2-5,8,14,17H,6-7,9H2,1H3,(H,18,19).
What are the key properties of 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103239487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).