5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol

C30H32FNO4S2 — CID 142351365

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)cc1
InChIInChI=1S/C30H32FNO4S2/c1-38(34,35)26-10-5-21(6-11-26)27-14-18-37-29-19-23(33)7-12-28(29)30(27)22-3-8-24(9-4-22)36-25-13-17-32(20-25)16-2-15-31/h3-12,19,25,33H,2,13-18,20H2,1H3/t25-/m0/s1
InChIKeyLKVCAKLACGPEQV-VWLOTQADSA-N
MW553.72 g/mol
LogP6.06
Rot. Bonds8

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 142351365) has the molecular formula C30H32FNO4S2 and a molecular weight of 553.72 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID142351365
Molecular FormulaC30H32FNO4S2
Molecular Weight553.72 g/mol
Exact Mass553.18
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)cc1
InChIInChI=1S/C30H32FNO4S2/c1-38(34,35)26-10-5-21(6-11-26)27-14-18-37-29-19-23(33)7-12-28(29)30(27)22-3-8-24(9-4-22)36-25-13-17-32(20-25)16-2-15-31/h3-12,19,25,33H,2,13-18,20H2,1H3/t25-/m0/s1
InChIKeyLKVCAKLACGPEQV-VWLOTQADSA-N
XLogP6.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol (CID 142351365) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol is CS(=O)(=O)c1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol?
The InChIKey is LKVCAKLACGPEQV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32FNO4S2/c1-38(34,35)26-10-5-21(6-11-26)27-14-18-37-29-19-23(33)7-12-28(29)30(27)22-3-8-24(9-4-22)36-25-13-17-32(20-25)16-2-15-31/h3-12,19,25,33H,2,13-18,20H2,1H3/t25-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 553.72 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 142351365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).