3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one

C22H15NO3S — CID 5020699

IUPAC3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=Nc2ccccc2SC(c2ccco2)C1
InChIInChI=1S/C22H15NO3S/c24-22-15(12-14-6-1-3-8-18(14)26-22)17-13-21(19-9-5-11-25-19)27-20-10-4-2-7-16(20)23-17/h1-12,21H,13H2
InChIKeyRLAHKDVMACPQTJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.74
Rot. Bonds2

About 3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one

3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one (PubChem CID 5020699) has the molecular formula C22H15NO3S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one
PubChem CID5020699
Molecular FormulaC22H15NO3S
Molecular Weight373.43 g/mol
Exact Mass373.08
IUPAC Name3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=Nc2ccccc2SC(c2ccco2)C1
InChIInChI=1S/C22H15NO3S/c24-22-15(12-14-6-1-3-8-18(14)26-22)17-13-21(19-9-5-11-25-19)27-20-10-4-2-7-16(20)23-17/h1-12,21H,13H2
InChIKeyRLAHKDVMACPQTJ-UHFFFAOYSA-N
XLogP5.74
TPSA55.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one
CID 3715200
3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one
CID 3477163
3-[(5R)-5-(furan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]chromen-2-one
CID 40570041
3-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 5115349
3-[5-(3,4-diphenylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
CID 171346824
3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
CID 4532763
(2S)-4-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 1279824
11-(furan-2-yl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3276905
7-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56521219
1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
CID 7128485
3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
CID 40529928
6-[(2S)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-[(2R)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 135466905

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one?
The IUPAC name of 3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one (CID 5020699) is 3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one is O=c1oc2ccccc2cc1C1=Nc2ccccc2SC(c2ccco2)C1.
What is the InChIKey of 3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one?
The InChIKey is RLAHKDVMACPQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3S/c24-22-15(12-14-6-1-3-8-18(14)26-22)17-13-21(19-9-5-11-25-19)27-20-10-4-2-7-16(20)23-17/h1-12,21H,13H2.
What are the key properties of 3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one?
3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one has a molecular weight of 373.43 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one is sourced from PubChem (CID 5020699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).