4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid

C23H26N2O5S — CID 18318859

IUPAC4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid
SMILESCN1C(=O)N(CC(CC(=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C23H26N2O5S/c1-23(2)21(29)25(22(30)24(23)3)12-14(20(27)28)10-17(26)13-8-9-16-15-6-4-5-7-18(15)31-19(16)11-13/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,27,28)
InChIKeyHTFWQWYCGDQTCQ-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.73
Rot. Bonds6

About 4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid

4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid (PubChem CID 18318859) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid
PubChem CID18318859
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid
SMILESCN1C(=O)N(CC(CC(=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C23H26N2O5S/c1-23(2)21(29)25(22(30)24(23)3)12-14(20(27)28)10-17(26)13-8-9-16-15-6-4-5-7-18(15)31-19(16)11-13/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,27,28)
InChIKeyHTFWQWYCGDQTCQ-UHFFFAOYSA-N
XLogP3.73
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid?
The IUPAC name of 4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid (CID 18318859) is 4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid?
The canonical SMILES for 4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid is CN1C(=O)N(CC(CC(=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C.
What is the InChIKey of 4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid?
The InChIKey is HTFWQWYCGDQTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-23(2)21(29)25(22(30)24(23)3)12-14(20(27)28)10-17(26)13-8-9-16-15-6-4-5-7-18(15)31-19(16)11-13/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,27,28).
What are the key properties of 4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid?
4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid has a molecular weight of 442.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid is sourced from PubChem (CID 18318859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).