3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one

C22H15NO2S2 — CID 3715200

IUPAC3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=Nc2ccccc2SC(c2cccs2)C1
InChIInChI=1S/C22H15NO2S2/c24-22-15(12-14-6-1-3-8-18(14)25-22)17-13-21(20-10-5-11-26-20)27-19-9-4-2-7-16(19)23-17/h1-12,21H,13H2
InChIKeyHFVUEPOARQPUCQ-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.21
Rot. Bonds2

About 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one

3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one (PubChem CID 3715200) has the molecular formula C22H15NO2S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one.

Molecular Properties

Compound Name3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one
PubChem CID3715200
Molecular FormulaC22H15NO2S2
Molecular Weight389.50 g/mol
Exact Mass389.05
IUPAC Name3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=Nc2ccccc2SC(c2cccs2)C1
InChIInChI=1S/C22H15NO2S2/c24-22-15(12-14-6-1-3-8-18(14)25-22)17-13-21(20-10-5-11-26-20)27-19-9-4-2-7-16(19)23-17/h1-12,21H,13H2
InChIKeyHFVUEPOARQPUCQ-UHFFFAOYSA-N
XLogP6.21
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one?
The IUPAC name of 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one (CID 3715200) is 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one.
What is the SMILES notation for 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one?
The canonical SMILES for 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one is O=c1oc2ccccc2cc1C1=Nc2ccccc2SC(c2cccs2)C1.
What is the InChIKey of 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one?
The InChIKey is HFVUEPOARQPUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO2S2/c24-22-15(12-14-6-1-3-8-18(14)25-22)17-13-21(20-10-5-11-26-20)27-19-9-4-2-7-16(19)23-17/h1-12,21H,13H2.
What are the key properties of 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one?
3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one has a molecular weight of 389.50 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)chromen-2-one is sourced from PubChem (CID 3715200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).