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

C23H24FNO3S2 — CID 11676662

IUPAC7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(Cc3ccc(F)cc3)s1)CCN(C)CC2
InChIInChI=1S/C23H24FNO3S2/c1-25-11-9-17-14-21(28-2)22(15-18(17)10-12-25)30(26,27)23-8-7-20(29-23)13-16-3-5-19(24)6-4-16/h3-8,14-15H,9-13H2,1-2H3
InChIKeyILHFVNMECUCOTR-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.35
Rot. Bonds5

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

7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11676662) has the molecular formula C23H24FNO3S2 and a molecular weight of 445.58 g/mol. Its IUPAC name is 7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11676662
Molecular FormulaC23H24FNO3S2
Molecular Weight445.58 g/mol
Exact Mass445.12
IUPAC Name7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(Cc3ccc(F)cc3)s1)CCN(C)CC2
InChIInChI=1S/C23H24FNO3S2/c1-25-11-9-17-14-21(28-2)22(15-18(17)10-12-25)30(26,27)23-8-7-20(29-23)13-16-3-5-19(24)6-4-16/h3-8,14-15H,9-13H2,1-2H3
InChIKeyILHFVNMECUCOTR-UHFFFAOYSA-N
XLogP4.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 11676662) is 7-[5-[(4-fluorophenyl)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-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1S(=O)(=O)c1ccc(Cc3ccc(F)cc3)s1)CCN(C)CC2.
What is the InChIKey of 7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ILHFVNMECUCOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3S2/c1-25-11-9-17-14-21(28-2)22(15-18(17)10-12-25)30(26,27)23-8-7-20(29-23)13-16-3-5-19(24)6-4-16/h3-8,14-15H,9-13H2,1-2H3.
What are the key properties of 7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 445.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11676662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).