(2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine

C23H23F2NO3S — CID 125166981

IUPAC(2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOCc1ccc(CN2CC[C@@H](c3ccc(F)cc3F)Sc3cc(OC)ccc32)o1
InChIInChI=1S/C23H23F2NO3S/c1-27-14-18-5-4-17(29-18)13-26-10-9-22(19-7-3-15(24)11-20(19)25)30-23-12-16(28-2)6-8-21(23)26/h3-8,11-12,22H,9-10,13-14H2,1-2H3/t22-/m0/s1
InChIKeyOFZLALDLZRQNLV-QFIPXVFZSA-N
MW431.50 g/mol
LogP5.96
Rot. Bonds6

About (2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine

(2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 125166981) has the molecular formula C23H23F2NO3S and a molecular weight of 431.50 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name(2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID125166981
Molecular FormulaC23H23F2NO3S
Molecular Weight431.50 g/mol
Exact Mass431.14
IUPAC Name(2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOCc1ccc(CN2CC[C@@H](c3ccc(F)cc3F)Sc3cc(OC)ccc32)o1
InChIInChI=1S/C23H23F2NO3S/c1-27-14-18-5-4-17(29-18)13-26-10-9-22(19-7-3-15(24)11-20(19)25)30-23-12-16(28-2)6-8-21(23)26/h3-8,11-12,22H,9-10,13-14H2,1-2H3/t22-/m0/s1
InChIKeyOFZLALDLZRQNLV-QFIPXVFZSA-N
XLogP5.96
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of (2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine (CID 125166981) is (2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine is COCc1ccc(CN2CC[C@@H](c3ccc(F)cc3F)Sc3cc(OC)ccc32)o1.
What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is OFZLALDLZRQNLV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23F2NO3S/c1-27-14-18-5-4-17(29-18)13-26-10-9-22(19-7-3-15(24)11-20(19)25)30-23-12-16(28-2)6-8-21(23)26/h3-8,11-12,22H,9-10,13-14H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?
(2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 431.50 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-difluorophenyl)-8-methoxy-5-[[5-(methoxymethyl)furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 125166981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).