5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide

C20H16ClN3O2S2 — CID 53182689

IUPAC5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
SMILESCC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccc(Cl)s3)ccc21
InChIInChI=1S/C20H16ClN3O2S2/c1-11(2)24-14-6-5-12(23-18(25)15-7-8-17(21)27-15)10-16(14)28-19-13(20(24)26)4-3-9-22-19/h3-11H,1-2H3,(H,23,25)
InChIKeyLGJLIUXZTFXZQY-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.57
Rot. Bonds3

About 5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide

5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide (PubChem CID 53182689) has the molecular formula C20H16ClN3O2S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
PubChem CID53182689
Molecular FormulaC20H16ClN3O2S2
Molecular Weight429.95 g/mol
Exact Mass429.04
IUPAC Name5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
SMILESCC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccc(Cl)s3)ccc21
InChIInChI=1S/C20H16ClN3O2S2/c1-11(2)24-14-6-5-12(23-18(25)15-7-8-17(21)27-15)10-16(14)28-19-13(20(24)26)4-3-9-22-19/h3-11H,1-2H3,(H,23,25)
InChIKeyLGJLIUXZTFXZQY-UHFFFAOYSA-N
XLogP5.57
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide (CID 53182689) is 5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide is CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccc(Cl)s3)ccc21.
What is the InChIKey of 5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide?
The InChIKey is LGJLIUXZTFXZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S2/c1-11(2)24-14-6-5-12(23-18(25)15-7-8-17(21)27-15)10-16(14)28-19-13(20(24)26)4-3-9-22-19/h3-11H,1-2H3,(H,23,25).
What are the key properties of 5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide?
5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide is sourced from PubChem (CID 53182689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).