11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C20H13NO2S — CID 3276905

IUPAC11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1c2ccccc2C2=Nc3ccccc3SC(c3ccco3)C12
InChIInChI=1S/C20H13NO2S/c22-19-13-7-2-1-6-12(13)18-17(19)20(15-9-5-11-23-15)24-16-10-4-3-8-14(16)21-18/h1-11,17,20H
InChIKeyPQIYRNCQPZDAPL-UHFFFAOYSA-N
MW331.40 g/mol
LogP5.06
Rot. Bonds1

About 11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 3276905) has the molecular formula C20H13NO2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID3276905
Molecular FormulaC20H13NO2S
Molecular Weight331.40 g/mol
Exact Mass331.07
IUPAC Name11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1c2ccccc2C2=Nc3ccccc3SC(c3ccco3)C12
InChIInChI=1S/C20H13NO2S/c22-19-13-7-2-1-6-12(13)18-17(19)20(15-9-5-11-23-15)24-16-10-4-3-8-14(16)21-18/h1-11,17,20H
InChIKeyPQIYRNCQPZDAPL-UHFFFAOYSA-N
XLogP5.06
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-furyl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol
CID 3129754
2-(4-Fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 3568217
2-(2-Fluorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 3613097
2-(Furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 4066307
4-(2-Furyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 3728575
2-(4-Chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 3122784
4-(Furan-2-yl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 21176525
4-(Furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 102402242
2-(4-Bromophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 137637093
4-(1-Benzofuran-2-yl)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 145962904
4-(Furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 4166863
10a-(4-Methoxyphenyl)indeno[2,1-b][1,4]benzothiazin-11-one
CID 60165422

Frequently Asked Questions

What is the IUPAC name of 11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 3276905) is 11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccco3)C12.
What is the InChIKey of 11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is PQIYRNCQPZDAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2S/c22-19-13-7-2-1-6-12(13)18-17(19)20(15-9-5-11-23-15)24-16-10-4-3-8-14(16)21-18/h1-11,17,20H.
What are the key properties of 11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 331.40 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 3276905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).