2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide

C20H22N2O4S — CID 3236298

IUPAC2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCC1CCCO1
InChIInChI=1S/C20H22N2O4S/c23-19(21-12-14-5-3-9-25-14)13-22-15-6-1-2-8-17(15)27-18(11-20(22)24)16-7-4-10-26-16/h1-2,4,6-8,10,14,18H,3,5,9,11-13H2,(H,21,23)
InChIKeyNZBYNRJQUILALZ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.14
Rot. Bonds5

About 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3236298) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3236298
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCC1CCCO1
InChIInChI=1S/C20H22N2O4S/c23-19(21-12-14-5-3-9-25-14)13-22-15-6-1-2-8-17(15)27-18(11-20(22)24)16-7-4-10-26-16/h1-2,4,6-8,10,14,18H,3,5,9,11-13H2,(H,21,23)
InChIKeyNZBYNRJQUILALZ-UHFFFAOYSA-N
XLogP3.14
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 3236298) is 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)NCC1CCCO1.
What is the InChIKey of 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is NZBYNRJQUILALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-19(21-12-14-5-3-9-25-14)13-22-15-6-1-2-8-17(15)27-18(11-20(22)24)16-7-4-10-26-16/h1-2,4,6-8,10,14,18H,3,5,9,11-13H2,(H,21,23).
What are the key properties of 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 386.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3236298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).