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

C23H29FOS — CID 142241504

IUPAC(3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CSc2ccc(C)cc2[C@H](c2cccc(F)c2)[C@@H]1O
InChIInChI=1S/C23H29FOS/c1-4-6-12-23(5-2)15-26-20-11-10-16(3)13-19(20)21(22(23)25)17-8-7-9-18(24)14-17/h7-11,13-14,21-22,25H,4-6,12,15H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyKLPNWVCCALSICD-RJGXRXQPSA-N
MW372.55 g/mol
LogP6.32
Rot. Bonds5

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

(3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol (PubChem CID 142241504) has the molecular formula C23H29FOS and a molecular weight of 372.55 g/mol. Its IUPAC name is (3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol
PubChem CID142241504
Molecular FormulaC23H29FOS
Molecular Weight372.55 g/mol
Exact Mass372.19
IUPAC Name(3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CSc2ccc(C)cc2[C@H](c2cccc(F)c2)[C@@H]1O
InChIInChI=1S/C23H29FOS/c1-4-6-12-23(5-2)15-26-20-11-10-16(3)13-19(20)21(22(23)25)17-8-7-9-18(24)14-17/h7-11,13-14,21-22,25H,4-6,12,15H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyKLPNWVCCALSICD-RJGXRXQPSA-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 (3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The IUPAC name of (3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol (CID 142241504) is (3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol.
What is the SMILES notation for (3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The canonical SMILES for (3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol is CCCC[C@]1(CC)CSc2ccc(C)cc2[C@H](c2cccc(F)c2)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The InChIKey is KLPNWVCCALSICD-RJGXRXQPSA-N. The full InChI is InChI=1S/C23H29FOS/c1-4-6-12-23(5-2)15-26-20-11-10-16(3)13-19(20)21(22(23)25)17-8-7-9-18(24)14-17/h7-11,13-14,21-22,25H,4-6,12,15H2,1-3H3/t21-,22-,23+/m0/s1.
What are the key properties of (3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
(3S,4S,5S)-3-butyl-3-ethyl-5-(3-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 (3S,4S,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol is sourced from PubChem (CID 142241504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).