(3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one

C22H26O3S — CID 90901028

IUPAC(3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)C1=O
InChIInChI=1S/C22H26O3S/c1-3-5-15-22(4-2)16-26(24,25)19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h6-14,20H,3-5,15-16H2,1-2H3/t20?,22-/m1/s1
InChIKeyLIGQWKWCTIVUBI-LWMIZPGFSA-N
MW370.51 g/mol
LogP4.76
Rot. Bonds5

About (3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one

(3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one (PubChem CID 90901028) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is (3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one.

Molecular Properties

Compound Name(3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one
PubChem CID90901028
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name(3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)C1=O
InChIInChI=1S/C22H26O3S/c1-3-5-15-22(4-2)16-26(24,25)19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h6-14,20H,3-5,15-16H2,1-2H3/t20?,22-/m1/s1
InChIKeyLIGQWKWCTIVUBI-LWMIZPGFSA-N
XLogP4.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one?
The IUPAC name of (3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one (CID 90901028) is (3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one.
What is the SMILES notation for (3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one?
The canonical SMILES for (3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one is CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)C1=O.
What is the InChIKey of (3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one?
The InChIKey is LIGQWKWCTIVUBI-LWMIZPGFSA-N. The full InChI is InChI=1S/C22H26O3S/c1-3-5-15-22(4-2)16-26(24,25)19-14-10-9-13-18(19)20(21(22)23)17-11-7-6-8-12-17/h6-14,20H,3-5,15-16H2,1-2H3/t20?,22-/m1/s1.
What are the key properties of (3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one?
(3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one has a molecular weight of 370.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one is sourced from PubChem (CID 90901028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).