3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid

C16H15NO2S2 — CID 103259633

IUPAC3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1ccsc1CNCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C16H15NO2S2/c1-10-6-7-20-14(10)9-17-8-12-11-4-2-3-5-13(11)21-15(12)16(18)19/h2-7,17H,8-9H2,1H3,(H,18,19)
InChIKeyMPCNPVZCUIFMIC-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.26
Rot. Bonds5

About 3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid

3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 103259633) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID103259633
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1ccsc1CNCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C16H15NO2S2/c1-10-6-7-20-14(10)9-17-8-12-11-4-2-3-5-13(11)21-15(12)16(18)19/h2-7,17H,8-9H2,1H3,(H,18,19)
InChIKeyMPCNPVZCUIFMIC-UHFFFAOYSA-N
XLogP4.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1-methylcyclopentyl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103250798
3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103249284
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103237543
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
3-[(3-hydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238205
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238424
3-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103261842
3-[(2,3-dihydroxypropylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103256225
3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103238071
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
3-[(2-methylbutan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103230918

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid (CID 103259633) is 3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid is Cc1ccsc1CNCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is MPCNPVZCUIFMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-10-6-7-20-14(10)9-17-8-12-11-4-2-3-5-13(11)21-15(12)16(18)19/h2-7,17H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid?
3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 317.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methylthiophen-2-yl)methylamino]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 103259633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).