5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C17H24N2O3S — CID 130399261

IUPAC5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CC[C@H](C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C17H24N2O3S/c1-17(2)6-4-12-11(8-17)13(16(21)22)15(23-12)18-14(20)10-5-7-19(3)9-10/h10H,4-9H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1
InChIKeyPOTMBQARWMYPFB-JTQLQIEISA-N
MW336.46 g/mol
LogP2.85
Rot. Bonds3

About 5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399261) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399261
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CC[C@H](C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C17H24N2O3S/c1-17(2)6-4-12-11(8-17)13(16(21)22)15(23-12)18-14(20)10-5-7-19(3)9-10/h10H,4-9H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1
InChIKeyPOTMBQARWMYPFB-JTQLQIEISA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.85
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-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399261) is 5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN1CC[C@H](C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)CC3)C1.
What is the InChIKey of 5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is POTMBQARWMYPFB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-17(2)6-4-12-11(8-17)13(16(21)22)15(23-12)18-14(20)10-5-7-19(3)9-10/h10H,4-9H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1.
What are the key properties of 5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 336.46 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).