5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C19H24N2O2S — CID 130399202

IUPAC5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCc1cnc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(C)c1
InChIInChI=1S/C19H24N2O2S/c1-11-7-12(9-20-4)10-21-16(11)17-15(18(22)23)13-8-19(2,3)6-5-14(13)24-17/h7,10,20H,5-6,8-9H2,1-4H3,(H,22,23)
InChIKeyMVZOVGFCJONFDQ-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.05
Rot. Bonds4

About 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399202) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399202
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCc1cnc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(C)c1
InChIInChI=1S/C19H24N2O2S/c1-11-7-12(9-20-4)10-21-16(11)17-15(18(22)23)13-8-19(2,3)6-5-14(13)24-17/h7,10,20H,5-6,8-9H2,1-4H3,(H,22,23)
InChIKeyMVZOVGFCJONFDQ-UHFFFAOYSA-N
XLogP4.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399202) is 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNCc1cnc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(C)c1.
What is the InChIKey of 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is MVZOVGFCJONFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-11-7-12(9-20-4)10-21-16(11)17-15(18(22)23)13-8-19(2,3)6-5-14(13)24-17/h7,10,20H,5-6,8-9H2,1-4H3,(H,22,23).
What are the key properties of 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 344.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).