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

C23H27N3O5S — CID 54347465

IUPAC4-nitroso-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(N=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C23H27N3O5S/c1-23(2)21(29)26(22(30)25(23)3)12-14(20(27)28)10-17(24-31)13-8-9-16-15-6-4-5-7-18(15)32-19(16)11-13/h8-9,11,14,17H,4-7,10,12H2,1-3H3,(H,27,28)
InChIKeyUDHMFPDVBZPJNJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.35
Rot. Bonds7

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

4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid (PubChem CID 54347465) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-nitroso-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-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid
PubChem CID54347465
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name4-nitroso-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(N=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C23H27N3O5S/c1-23(2)21(29)26(22(30)25(23)3)12-14(20(27)28)10-17(24-31)13-8-9-16-15-6-4-5-7-18(15)32-19(16)11-13/h8-9,11,14,17H,4-7,10,12H2,1-3H3,(H,27,28)
InChIKeyUDHMFPDVBZPJNJ-UHFFFAOYSA-N
XLogP4.35
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitroso-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-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid (CID 54347465) is 4-nitroso-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-nitroso-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-nitroso-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(N=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C.
What is the InChIKey of 4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid?
The InChIKey is UDHMFPDVBZPJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-23(2)21(29)26(22(30)25(23)3)12-14(20(27)28)10-17(24-31)13-8-9-16-15-6-4-5-7-18(15)32-19(16)11-13/h8-9,11,14,17H,4-7,10,12H2,1-3H3,(H,27,28).
What are the key properties of 4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid?
4-nitroso-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 457.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroso-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 54347465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).