1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide

C15H16ClN3O3S2 — CID 118740595

IUPAC1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3ccc(Cl)s3)C2)Oc2ncccc21
InChIInChI=1S/C15H16ClN3O3S2/c16-13-4-3-11(23-13)8-19-7-5-15(10-19)9-18-24(20,21)12-2-1-6-17-14(12)22-15/h1-4,6,18H,5,7-10H2
InChIKeyHRJROEQRDXMVSK-UHFFFAOYSA-N
MW385.90 g/mol
LogP2.11
Rot. Bonds2

About 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide

1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide (PubChem CID 118740595) has the molecular formula C15H16ClN3O3S2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
PubChem CID118740595
Molecular FormulaC15H16ClN3O3S2
Molecular Weight385.90 g/mol
Exact Mass385.03
IUPAC Name1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3ccc(Cl)s3)C2)Oc2ncccc21
InChIInChI=1S/C15H16ClN3O3S2/c16-13-4-3-11(23-13)8-19-7-5-15(10-19)9-18-24(20,21)12-2-1-6-17-14(12)22-15/h1-4,6,18H,5,7-10H2
InChIKeyHRJROEQRDXMVSK-UHFFFAOYSA-N
XLogP2.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
The IUPAC name of 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide (CID 118740595) is 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide.
What is the SMILES notation for 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
The canonical SMILES for 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide is O=S1(=O)NCC2(CCN(Cc3ccc(Cl)s3)C2)Oc2ncccc21.
What is the InChIKey of 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
The InChIKey is HRJROEQRDXMVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S2/c16-13-4-3-11(23-13)8-19-7-5-15(10-19)9-18-24(20,21)12-2-1-6-17-14(12)22-15/h1-4,6,18H,5,7-10H2.
What are the key properties of 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide?
1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide has a molecular weight of 385.90 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-chlorothiophen-2-yl)methyl]spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide is sourced from PubChem (CID 118740595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).