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

C20H17NO2S — CID 3728575

IUPAC4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C20H17NO2S/c1-22-15-10-8-14(9-11-15)20-13-17(18-6-4-12-23-18)21-16-5-2-3-7-19(16)24-20/h2-12,20H,13H2,1H3
InChIKeyBJNIFTCQSJFIHO-UHFFFAOYSA-N
MW335.43 g/mol
LogP5.65
Rot. Bonds3

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

4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 3728575) has the molecular formula C20H17NO2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID3728575
Molecular FormulaC20H17NO2S
Molecular Weight335.43 g/mol
Exact Mass335.10
IUPAC Name4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C20H17NO2S/c1-22-15-10-8-14(9-11-15)20-13-17(18-6-4-12-23-18)21-16-5-2-3-7-19(16)24-20/h2-12,20H,13H2,1H3
InChIKeyBJNIFTCQSJFIHO-UHFFFAOYSA-N
XLogP5.65
TPSA34.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (CID 3728575) is 4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine is COc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is BJNIFTCQSJFIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2S/c1-22-15-10-8-14(9-11-15)20-13-17(18-6-4-12-23-18)21-16-5-2-3-7-19(16)24-20/h2-12,20H,13H2,1H3.
What are the key properties of 4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 335.43 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 3728575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).