(5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone

C15H14ClN3O4S2 — CID 118740579

IUPAC(5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1
InChIInChI=1S/C15H14ClN3O4S2/c16-12-4-3-10(24-12)14(20)19-7-5-15(8-19)9-23-13-11(2-1-6-17-13)25(21,22)18-15/h1-4,6,18H,5,7-9H2
InChIKeyOSBLKOSNRNADPK-UHFFFAOYSA-N
MW399.88 g/mol
LogP1.75
Rot. Bonds1

About (5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone

(5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone (PubChem CID 118740579) has the molecular formula C15H14ClN3O4S2 and a molecular weight of 399.88 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone
PubChem CID118740579
Molecular FormulaC15H14ClN3O4S2
Molecular Weight399.88 g/mol
Exact Mass399.01
IUPAC Name(5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1
InChIInChI=1S/C15H14ClN3O4S2/c16-12-4-3-10(24-12)14(20)19-7-5-15(8-19)9-23-13-11(2-1-6-17-13)25(21,22)18-15/h1-4,6,18H,5,7-9H2
InChIKeyOSBLKOSNRNADPK-UHFFFAOYSA-N
XLogP1.75
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone (CID 118740579) is (5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone is O=C(c1ccc(Cl)s1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1.
What is the InChIKey of (5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone?
The InChIKey is OSBLKOSNRNADPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4S2/c16-12-4-3-10(24-12)14(20)19-7-5-15(8-19)9-23-13-11(2-1-6-17-13)25(21,22)18-15/h1-4,6,18H,5,7-9H2.
What are the key properties of (5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone?
(5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone has a molecular weight of 399.88 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone is sourced from PubChem (CID 118740579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).