4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine

C31H24N2OS2 — CID 139230809

IUPAC4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3cc4ccccc4nc3Sc3ccccc3)C2)cc1
InChIInChI=1S/C31H24N2OS2/c1-34-23-17-15-21(16-18-23)28-20-30(36-29-14-8-7-13-27(29)32-28)25-19-22-9-5-6-12-26(22)33-31(25)35-24-10-3-2-4-11-24/h2-19,30H,20H2,1H3
InChIKeyRFURHAHCUDMFPD-UHFFFAOYSA-N
MW504.68 g/mol
LogP8.75
Rot. Bonds5

About 4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine

4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 139230809) has the molecular formula C31H24N2OS2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID139230809
Molecular FormulaC31H24N2OS2
Molecular Weight504.68 g/mol
Exact Mass504.13
IUPAC Name4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3cc4ccccc4nc3Sc3ccccc3)C2)cc1
InChIInChI=1S/C31H24N2OS2/c1-34-23-17-15-21(16-18-23)28-20-30(36-29-14-8-7-13-27(29)32-28)25-19-22-9-5-6-12-26(22)33-31(25)35-24-10-3-2-4-11-24/h2-19,30H,20H2,1H3
InChIKeyRFURHAHCUDMFPD-UHFFFAOYSA-N
XLogP8.75
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine (CID 139230809) is 4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine is COc1ccc(C2=Nc3ccccc3SC(c3cc4ccccc4nc3Sc3ccccc3)C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is RFURHAHCUDMFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2OS2/c1-34-23-17-15-21(16-18-23)28-20-30(36-29-14-8-7-13-27(29)32-28)25-19-22-9-5-6-12-26(22)33-31(25)35-24-10-3-2-4-11-24/h2-19,30H,20H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine?
4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 504.68 g/mol, XLogP of 8.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-(2-phenylsulfanylquinolin-3-yl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 139230809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).