[4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate

C31H30ClF4NO4S2 — CID 134521021

IUPAC[4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate
SMILESCc1cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc3SCC2)ccc1Cl
InChIInChI=1S/C31H30ClF4NO4S2/c1-20-17-22(5-10-28(20)32)26-12-16-42-29-18-24(41-43(38,39)31(34,35)36)8-9-27(29)30(26)21-3-6-23(7-4-21)40-25-11-15-37(19-25)14-2-13-33/h3-10,17-18,25H,2,11-16,19H2,1H3/t25-/m0/s1
InChIKeyOVNJFVYYXDAKPG-VWLOTQADSA-N
MW656.16 g/mol
LogP8.14
Rot. Bonds9

About [4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate

[4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate (PubChem CID 134521021) has the molecular formula C31H30ClF4NO4S2 and a molecular weight of 656.16 g/mol. Its IUPAC name is [4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate
PubChem CID134521021
Molecular FormulaC31H30ClF4NO4S2
Molecular Weight656.16 g/mol
Exact Mass655.12
IUPAC Name[4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate
SMILESCc1cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc3SCC2)ccc1Cl
InChIInChI=1S/C31H30ClF4NO4S2/c1-20-17-22(5-10-28(20)32)26-12-16-42-29-18-24(41-43(38,39)31(34,35)36)8-9-27(29)30(26)21-3-6-23(7-4-21)40-25-11-15-37(19-25)14-2-13-33/h3-10,17-18,25H,2,11-16,19H2,1H3/t25-/m0/s1
InChIKeyOVNJFVYYXDAKPG-VWLOTQADSA-N
XLogP8.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.16
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate (CID 134521021) is [4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate is Cc1cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc3SCC2)ccc1Cl.
What is the InChIKey of [4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate?
The InChIKey is OVNJFVYYXDAKPG-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30ClF4NO4S2/c1-20-17-22(5-10-28(20)32)26-12-16-42-29-18-24(41-43(38,39)31(34,35)36)8-9-27(29)30(26)21-3-6-23(7-4-21)40-25-11-15-37(19-25)14-2-13-33/h3-10,17-18,25H,2,11-16,19H2,1H3/t25-/m0/s1.
What are the key properties of [4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate?
[4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate has a molecular weight of 656.16 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134521021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).