tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid

C24H28ClN3O5S — CID 68996149

IUPACtert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid
SMILESCC(C)(C)N(CCCCCCN1C(=O)c2cccc(NC(=O)c3ccc(Cl)s3)c2C1=O)C(=O)O
InChIInChI=1S/C24H28ClN3O5S/c1-24(2,3)28(23(32)33)14-7-5-4-6-13-27-21(30)15-9-8-10-16(19(15)22(27)31)26-20(29)17-11-12-18(25)34-17/h8-12H,4-7,13-14H2,1-3H3,(H,26,29)(H,32,33)
InChIKeyRQSQZBPKAHNZPC-UHFFFAOYSA-N
MW506.02 g/mol
LogP5.59
Rot. Bonds9

About tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid

tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid (PubChem CID 68996149) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid
PubChem CID68996149
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC Nametert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid
SMILESCC(C)(C)N(CCCCCCN1C(=O)c2cccc(NC(=O)c3ccc(Cl)s3)c2C1=O)C(=O)O
InChIInChI=1S/C24H28ClN3O5S/c1-24(2,3)28(23(32)33)14-7-5-4-6-13-27-21(30)15-9-8-10-16(19(15)22(27)31)26-20(29)17-11-12-18(25)34-17/h8-12H,4-7,13-14H2,1-3H3,(H,26,29)(H,32,33)
InChIKeyRQSQZBPKAHNZPC-UHFFFAOYSA-N
XLogP5.59
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid?
The IUPAC name of tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid (CID 68996149) is tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid?
The canonical SMILES for tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid is CC(C)(C)N(CCCCCCN1C(=O)c2cccc(NC(=O)c3ccc(Cl)s3)c2C1=O)C(=O)O.
What is the InChIKey of tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid?
The InChIKey is RQSQZBPKAHNZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-24(2,3)28(23(32)33)14-7-5-4-6-13-27-21(30)15-9-8-10-16(19(15)22(27)31)26-20(29)17-11-12-18(25)34-17/h8-12H,4-7,13-14H2,1-3H3,(H,26,29)(H,32,33).
What are the key properties of tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid?
tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid has a molecular weight of 506.02 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid is sourced from PubChem (CID 68996149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).