5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C22H28N2O2S2 — CID 130240215

IUPAC5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3CNS)c(C(=O)O)c2C1
InChIInChI=1S/C22H28N2O2S2/c1-22(2)8-7-18-17(12-22)19(21(25)26)20(28-18)16-6-5-15(11-14(16)13-23-27)24-9-3-4-10-24/h5-6,11,23,27H,3-4,7-10,12-13H2,1-2H3,(H,25,26)
InChIKeyAABPSCWZAXYZDV-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.16
Rot. Bonds5

About 5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130240215) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130240215
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC Name5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3CNS)c(C(=O)O)c2C1
InChIInChI=1S/C22H28N2O2S2/c1-22(2)8-7-18-17(12-22)19(21(25)26)20(28-18)16-6-5-15(11-14(16)13-23-27)24-9-3-4-10-24/h5-6,11,23,27H,3-4,7-10,12-13H2,1-2H3,(H,25,26)
InChIKeyAABPSCWZAXYZDV-UHFFFAOYSA-N
XLogP5.16
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130240215) is 5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3CNS)c(C(=O)O)c2C1.
What is the InChIKey of 5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is AABPSCWZAXYZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-22(2)8-7-18-17(12-22)19(21(25)26)20(28-18)16-6-5-15(11-14(16)13-23-27)24-9-3-4-10-24/h5-6,11,23,27H,3-4,7-10,12-13H2,1-2H3,(H,25,26).
What are the key properties of 5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 416.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[4-pyrrolidin-1-yl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130240215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).