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

C18H23NO2S2 — CID 145031217

IUPAC5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(C3=CCC(CNS)C=C3)c(C(=O)O)c2C1
InChIInChI=1S/C18H23NO2S2/c1-18(2)8-7-14-13(9-18)15(17(20)21)16(23-14)12-5-3-11(4-6-12)10-19-22/h3,5-6,11,19,22H,4,7-10H2,1-2H3,(H,20,21)
InChIKeyMXKHMTKBNAFEAQ-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.36
Rot. Bonds4

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

5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 145031217) has the molecular formula C18H23NO2S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID145031217
Molecular FormulaC18H23NO2S2
Molecular Weight349.52 g/mol
Exact Mass349.12
IUPAC Name5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(C3=CCC(CNS)C=C3)c(C(=O)O)c2C1
InChIInChI=1S/C18H23NO2S2/c1-18(2)8-7-14-13(9-18)15(17(20)21)16(23-14)12-5-3-11(4-6-12)10-19-22/h3,5-6,11,19,22H,4,7-10H2,1-2H3,(H,20,21)
InChIKeyMXKHMTKBNAFEAQ-UHFFFAOYSA-N
XLogP4.36
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-[4-[5-[(sulfanylamino)methyl]cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031628
2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031550
2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398929
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181
2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399237
2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398845
2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763
2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403216
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399192
5,5-dimethyl-2-[2-[(sulfanylamino)methyl]-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031848
5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398886
2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399314

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 145031217) is 5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(C3=CCC(CNS)C=C3)c(C(=O)O)c2C1.
What is the InChIKey of 5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is MXKHMTKBNAFEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S2/c1-18(2)8-7-14-13(9-18)15(17(20)21)16(23-14)12-5-3-11(4-6-12)10-19-22/h3,5-6,11,19,22H,4,7-10H2,1-2H3,(H,20,21).
What are the key properties of 5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 349.52 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).