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

C24H29N3O5S — CID 54068884

IUPAC4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid
SMILESCN1C(=O)N(CCC(CC(N=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C24H29N3O5S/c1-24(2)22(30)27(23(31)26(24)3)11-10-15(21(28)29)12-18(25-32)14-8-9-17-16-6-4-5-7-19(16)33-20(17)13-14/h8-9,13,15,18H,4-7,10-12H2,1-3H3,(H,28,29)
InChIKeyMEZJCOQJPKVGCC-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.74
Rot. Bonds8

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

4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid (PubChem CID 54068884) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid.

Molecular Properties

Compound Name4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid
PubChem CID54068884
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid
SMILESCN1C(=O)N(CCC(CC(N=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C24H29N3O5S/c1-24(2)22(30)27(23(31)26(24)3)11-10-15(21(28)29)12-18(25-32)14-8-9-17-16-6-4-5-7-19(16)33-20(17)13-14/h8-9,13,15,18H,4-7,10-12H2,1-3H3,(H,28,29)
InChIKeyMEZJCOQJPKVGCC-UHFFFAOYSA-N
XLogP4.74
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.74
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-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
The IUPAC name of 4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid (CID 54068884) is 4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid.
What is the SMILES notation for 4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
The canonical SMILES for 4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid is CN1C(=O)N(CCC(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-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
The InChIKey is MEZJCOQJPKVGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-24(2)22(30)27(23(31)26(24)3)11-10-15(21(28)29)12-18(25-32)14-8-9-17-16-6-4-5-7-19(16)33-20(17)13-14/h8-9,13,15,18H,4-7,10-12H2,1-3H3,(H,28,29).
What are the key properties of 4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
4-nitroso-4-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid has a molecular weight of 471.58 g/mol, XLogP of 4.74, 8 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-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid is sourced from PubChem (CID 54068884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).