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

C25H27NO3S2 — CID 145031628

About 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

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 (PubChem CID 145031628) has the molecular formula C25H27NO3S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145031628
• Molecular Formula: C25H27NO3S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.14
• IUPAC Name: 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
• SMILES: CC1(C)CCc2sc(-c3ccc(OC4=CC=CC(CNS)C=C4)cc3)c(C(=O)O)c2C1
• InChI: InChI=1S/C25H27NO3S2/c1-25(2)13-12-21-20(14-25)22(24(27)28)23(31-21)17-7-10-19(11-8-17)29-18-5-3-4-16(6-9-18)15-26-30/h3-11,16,26,30H,12-15H2,1-2H3,(H,27,28)
• InChIKey: ZPOXTFUBMUQBRS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 58.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)CCc2sc(-c3ccc(OC4=CC=CC(CNS)C=C4)cc3)c(C(=O)O)c2C1.

What is the InChIKey of 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?

The InChIKey is ZPOXTFUBMUQBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S2/c1-25(2)13-12-21-20(14-25)22(24(27)28)23(31-21)17-7-10-19(11-8-17)29-18-5-3-4-16(6-9-18)15-26-30/h3-11,16,26,30H,12-15H2,1-2H3,(H,27,28).

What are the key properties of 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?

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 has a molecular weight of 453.63 g/mol, XLogP of 6.07, 6 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-[5-[(sulfanylamino)methyl]cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).