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

C18H26N2O3S — CID 130399262

IUPAC5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CC[C@H](C(=O)N(C)c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C18H26N2O3S/c1-18(2)7-5-13-12(9-18)14(17(22)23)16(24-13)20(4)15(21)11-6-8-19(3)10-11/h11H,5-10H2,1-4H3,(H,22,23)/t11-/m0/s1
InChIKeyURGMOWMJFBTXBG-NSHDSACASA-N
MW350.48 g/mol
LogP2.88
Rot. Bonds3

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

5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399262) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399262
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CC[C@H](C(=O)N(C)c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C18H26N2O3S/c1-18(2)7-5-13-12(9-18)14(17(22)23)16(24-13)20(4)15(21)11-6-8-19(3)10-11/h11H,5-10H2,1-4H3,(H,22,23)/t11-/m0/s1
InChIKeyURGMOWMJFBTXBG-NSHDSACASA-N
XLogP2.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399262) is 5,5-dimethyl-2-[methyl-[(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-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN1CC[C@H](C(=O)N(C)c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1.
What is the InChIKey of 5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is URGMOWMJFBTXBG-NSHDSACASA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-18(2)7-5-13-12(9-18)14(17(22)23)16(24-13)20(4)15(21)11-6-8-19(3)10-11/h11H,5-10H2,1-4H3,(H,22,23)/t11-/m0/s1.
What are the key properties of 5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 350.48 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[methyl-[(3S)-1-methylpyrrolidine-3-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).