3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol

C23H29FOS — CID 70301351

IUPAC3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol
SMILESCCCCC1(CC)CSc2ccc(C)cc2C(c2ccc(F)cc2)C1O
InChIInChI=1S/C23H29FOS/c1-4-6-13-23(5-2)15-26-20-12-7-16(3)14-19(20)21(22(23)25)17-8-10-18(24)11-9-17/h7-12,14,21-22,25H,4-6,13,15H2,1-3H3
InChIKeySRALGABYVMWLEK-UHFFFAOYSA-N
MW372.55 g/mol
LogP6.32
Rot. Bonds5

About 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol

3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol (PubChem CID 70301351) has the molecular formula C23H29FOS and a molecular weight of 372.55 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol
PubChem CID70301351
Molecular FormulaC23H29FOS
Molecular Weight372.55 g/mol
Exact Mass372.19
IUPAC Name3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol
SMILESCCCCC1(CC)CSc2ccc(C)cc2C(c2ccc(F)cc2)C1O
InChIInChI=1S/C23H29FOS/c1-4-6-13-23(5-2)15-26-20-12-7-16(3)14-19(20)21(22(23)25)17-8-10-18(24)11-9-17/h7-12,14,21-22,25H,4-6,13,15H2,1-3H3
InChIKeySRALGABYVMWLEK-UHFFFAOYSA-N
XLogP6.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The IUPAC name of 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol (CID 70301351) is 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol.
What is the SMILES notation for 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The canonical SMILES for 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol is CCCCC1(CC)CSc2ccc(C)cc2C(c2ccc(F)cc2)C1O.
What is the InChIKey of 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The InChIKey is SRALGABYVMWLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FOS/c1-4-6-13-23(5-2)15-26-20-12-7-16(3)14-19(20)21(22(23)25)17-8-10-18(24)11-9-17/h7-12,14,21-22,25H,4-6,13,15H2,1-3H3.
What are the key properties of 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol has a molecular weight of 372.55 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol is sourced from PubChem (CID 70301351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).