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

C31H30FNO3S — CID 142351484

IUPAC4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESOc1ccc2c(c1)SCCC(c1ccc3occc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H30FNO3S/c32-13-1-14-33-15-10-26(20-33)36-25-6-2-21(3-7-25)31-27(22-4-9-29-23(18-22)11-16-35-29)12-17-37-30-19-24(34)5-8-28(30)31/h2-9,11,16,18-19,26,34H,1,10,12-15,17,20H2/t26-/m0/s1
InChIKeyKIHZWPZWWNCSCM-SANMLTNESA-N
MW515.65 g/mol
LogP7.41
Rot. Bonds7

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

4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 142351484) has the molecular formula C31H30FNO3S and a molecular weight of 515.65 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID142351484
Molecular FormulaC31H30FNO3S
Molecular Weight515.65 g/mol
Exact Mass515.19
IUPAC Name4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESOc1ccc2c(c1)SCCC(c1ccc3occc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H30FNO3S/c32-13-1-14-33-15-10-26(20-33)36-25-6-2-21(3-7-25)31-27(22-4-9-29-23(18-22)11-16-35-29)12-17-37-30-19-24(34)5-8-28(30)31/h2-9,11,16,18-19,26,34H,1,10,12-15,17,20H2/t26-/m0/s1
InChIKeyKIHZWPZWWNCSCM-SANMLTNESA-N
XLogP7.41
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The IUPAC name of 4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 142351484) is 4-(1-benzofuran-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-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The canonical SMILES for 4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is Oc1ccc2c(c1)SCCC(c1ccc3occc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The InChIKey is KIHZWPZWWNCSCM-SANMLTNESA-N. The full InChI is InChI=1S/C31H30FNO3S/c32-13-1-14-33-15-10-26(20-33)36-25-6-2-21(3-7-25)31-27(22-4-9-29-23(18-22)11-16-35-29)12-17-37-30-19-24(34)5-8-28(30)31/h2-9,11,16,18-19,26,34H,1,10,12-15,17,20H2/t26-/m0/s1.
What are the key properties of 4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 515.65 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 142351484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).