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

C31H32F3NO3S — CID 134520812

IUPAC4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESCCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)c(F)c1F
InChIInChI=1S/C31H32F3NO3S/c1-2-37-27-11-10-25(30(33)31(27)34)24-13-17-39-28-18-21(36)6-9-26(28)29(24)20-4-7-22(8-5-20)38-23-12-16-35(19-23)15-3-14-32/h4-11,18,23,36H,2-3,12-17,19H2,1H3/t23-/m0/s1
InChIKeyCRKHZPOZIGDICB-QHCPKHFHSA-N
MW555.66 g/mol
LogP7.34
Rot. Bonds9

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

4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 134520812) has the molecular formula C31H32F3NO3S and a molecular weight of 555.66 g/mol. Its IUPAC name is 4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID134520812
Molecular FormulaC31H32F3NO3S
Molecular Weight555.66 g/mol
Exact Mass555.21
IUPAC Name4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESCCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)c(F)c1F
InChIInChI=1S/C31H32F3NO3S/c1-2-37-27-11-10-25(30(33)31(27)34)24-13-17-39-28-18-21(36)6-9-26(28)29(24)20-4-7-22(8-5-20)38-23-12-16-35(19-23)15-3-14-32/h4-11,18,23,36H,2-3,12-17,19H2,1H3/t23-/m0/s1
InChIKeyCRKHZPOZIGDICB-QHCPKHFHSA-N
XLogP7.34
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 57.34
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-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The IUPAC name of 4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 134520812) is 4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.
What is the SMILES notation for 4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The canonical SMILES for 4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is CCOc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)c(F)c1F.
What is the InChIKey of 4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The InChIKey is CRKHZPOZIGDICB-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H32F3NO3S/c1-2-37-27-11-10-25(30(33)31(27)34)24-13-17-39-28-18-21(36)6-9-26(28)29(24)20-4-7-22(8-5-20)38-23-12-16-35(19-23)15-3-14-32/h4-11,18,23,36H,2-3,12-17,19H2,1H3/t23-/m0/s1.
What are the key properties of 4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 555.66 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 134520812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).