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

C33H36FNO2S2 — CID 155298966

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

4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 155298966) has the molecular formula C33H36FNO2S2 and a molecular weight of 561.79 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

• Compound Name: 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
• PubChem CID: 155298966
• Molecular Formula: C33H36FNO2S2
• Molecular Weight: 561.79 g/mol
• Exact Mass: 561.22
• IUPAC Name: 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
• SMILES: CC1(C)Cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4SCC3)ccc2S1
• InChI: InChI=1S/C33H36FNO2S2/c1-33(2)20-24-18-23(6-11-30(24)39-33)28-13-17-38-31-19-25(36)7-10-29(31)32(28)22-4-8-26(9-5-22)37-27-12-16-35(21-27)15-3-14-34/h4-11,18-19,27,36H,3,12-17,20-21H2,1-2H3/t27-/m0/s1
• InChIKey: NDNGCUHRZCEARH-MHZLTWQESA-N
• XLogP: 8.09
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.79
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

The IUPAC name of 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 155298966) is 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

What is the SMILES notation for 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

The canonical SMILES for 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is CC1(C)Cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4SCC3)ccc2S1.

What is the InChIKey of 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

The InChIKey is NDNGCUHRZCEARH-MHZLTWQESA-N. The full InChI is InChI=1S/C33H36FNO2S2/c1-33(2)20-24-18-23(6-11-30(24)39-33)28-13-17-38-31-19-25(36)7-10-29(31)32(28)22-4-8-26(9-5-22)37-27-12-16-35(21-27)15-3-14-34/h4-11,18-19,27,36H,3,12-17,20-21H2,1-2H3/t27-/m0/s1.

What are the key properties of 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 561.79 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethyl-3H-1-benzothiophen-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 155298966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).