7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

C23H24FNO4S2 — CID 11178696

IUPAC7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(COc3ccc(F)cc3)s1)CCN(C)CC2
InChIInChI=1S/C23H24FNO4S2/c1-25-11-9-16-13-21(28-2)22(14-17(16)10-12-25)31(26,27)23-8-7-20(30-23)15-29-19-5-3-18(24)4-6-19/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyYYDCYULDEHHZSF-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.34
Rot. Bonds6

About 7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11178696) has the molecular formula C23H24FNO4S2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11178696
Molecular FormulaC23H24FNO4S2
Molecular Weight461.58 g/mol
Exact Mass461.11
IUPAC Name7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(COc3ccc(F)cc3)s1)CCN(C)CC2
InChIInChI=1S/C23H24FNO4S2/c1-25-11-9-16-13-21(28-2)22(14-17(16)10-12-25)31(26,27)23-8-7-20(30-23)15-29-19-5-3-18(24)4-6-19/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyYYDCYULDEHHZSF-UHFFFAOYSA-N
XLogP4.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 11178696) is 7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1S(=O)(=O)c1ccc(COc3ccc(F)cc3)s1)CCN(C)CC2.
What is the InChIKey of 7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is YYDCYULDEHHZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4S2/c1-25-11-9-16-13-21(28-2)22(14-17(16)10-12-25)31(26,27)23-8-7-20(30-23)15-29-19-5-3-18(24)4-6-19/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 461.58 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(4-fluorophenoxy)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11178696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).