N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide

C21H17FN2O4S — CID 172627452

IUPACN-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide
SMILESCOCCN1C(=O)c2ccc(F)cc2Sc2cc(NC(=O)c3ccoc3)ccc21
InChIInChI=1S/C21H17FN2O4S/c1-27-9-7-24-17-5-3-15(23-20(25)13-6-8-28-12-13)11-19(17)29-18-10-14(22)2-4-16(18)21(24)26/h2-6,8,10-12H,7,9H2,1H3,(H,23,25)
InChIKeyGKRSXYIWIQWZKG-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.43
Rot. Bonds5

About N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide

N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide (PubChem CID 172627452) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide
PubChem CID172627452
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC NameN-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide
SMILESCOCCN1C(=O)c2ccc(F)cc2Sc2cc(NC(=O)c3ccoc3)ccc21
InChIInChI=1S/C21H17FN2O4S/c1-27-9-7-24-17-5-3-15(23-20(25)13-6-8-28-12-13)11-19(17)29-18-10-14(22)2-4-16(18)21(24)26/h2-6,8,10-12H,7,9H2,1H3,(H,23,25)
InChIKeyGKRSXYIWIQWZKG-UHFFFAOYSA-N
XLogP4.43
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide?
The IUPAC name of N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide (CID 172627452) is N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide.
What is the SMILES notation for N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide?
The canonical SMILES for N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide is COCCN1C(=O)c2ccc(F)cc2Sc2cc(NC(=O)c3ccoc3)ccc21.
What is the InChIKey of N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide?
The InChIKey is GKRSXYIWIQWZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-27-9-7-24-17-5-3-15(23-20(25)13-6-8-28-12-13)11-19(17)29-18-10-14(22)2-4-16(18)21(24)26/h2-6,8,10-12H,7,9H2,1H3,(H,23,25).
What are the key properties of N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide?
N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide is sourced from PubChem (CID 172627452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).