8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C24H24ClN3O5S — CID 140534810

IUPAC8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCn2c(=O)[nH]c3ccccc32)O1
InChIInChI=1S/C24H24ClN3O5S/c25-17-7-6-16-15(10-11-26-14-24(16)32-20(29)8-9-21(30)33-24)22(17)34-13-3-12-28-19-5-2-1-4-18(19)27-23(28)31/h1-2,4-7,26H,3,8-14H2,(H,27,31)
InChIKeyXWYSYOXJJPKLEI-UHFFFAOYSA-N
MW501.99 g/mol
LogP3.34
Rot. Bonds5

About 8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534810) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is 8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534810
Molecular FormulaC24H24ClN3O5S
Molecular Weight501.99 g/mol
Exact Mass501.11
IUPAC Name8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCn2c(=O)[nH]c3ccccc32)O1
InChIInChI=1S/C24H24ClN3O5S/c25-17-7-6-16-15(10-11-26-14-24(16)32-20(29)8-9-21(30)33-24)22(17)34-13-3-12-28-19-5-2-1-4-18(19)27-23(28)31/h1-2,4-7,26H,3,8-14H2,(H,27,31)
InChIKeyXWYSYOXJJPKLEI-UHFFFAOYSA-N
XLogP3.34
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534810) is 8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCn2c(=O)[nH]c3ccccc32)O1.
What is the InChIKey of 8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is XWYSYOXJJPKLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c25-17-7-6-16-15(10-11-26-14-24(16)32-20(29)8-9-21(30)33-24)22(17)34-13-3-12-28-19-5-2-1-4-18(19)27-23(28)31/h1-2,4-7,26H,3,8-14H2,(H,27,31).
What are the key properties of 8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 501.99 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).