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

C20H13NO2S — CID 3129754

IUPAC11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3SC2c2ccco2)c2ccccc21
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/h1-11,20-21H
InChIKeyBWNPKMKDYBUTPV-UHFFFAOYSA-N
MW331.40 g/mol
LogP5.15
Rot. Bonds1

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

11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 3129754) has the molecular formula C20H13NO2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID3129754
Molecular FormulaC20H13NO2S
Molecular Weight331.40 g/mol
Exact Mass331.07
IUPAC Name11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3SC2c2ccco2)c2ccccc21
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/h1-11,20-21H
InChIKeyBWNPKMKDYBUTPV-UHFFFAOYSA-N
XLogP5.15
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(11R)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2202000
(11S)-11-(4-tert-butylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2201999
11-pyridin-3-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3152568
(11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 7339760
11-(3,4,5-trimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2950766
(11R)-11-(2,5-dimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 1128092
[4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate
CID 41339526
[4-[(11R)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-acetamidobenzenesulfonate
CID 92906381
methyl 4-(furan-2-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 4047552
11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 142382537
(11R)-11-(4-nitrophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-12-thione
CID 7317126
3-(furan-2-yl)-1H-benzo[f][1,4]benzothiazin-2-one
CID 86171740

Frequently Asked Questions

What is the IUPAC name of 11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 3129754) is 11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is O=C1C2=C(Nc3ccccc3SC2c2ccco2)c2ccccc21.
What is the InChIKey of 11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is BWNPKMKDYBUTPV-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/h1-11,20-21H.
What are the key properties of 11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 331.40 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 3129754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).