1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one

C33H36O4S4 — CID 101447322

IUPAC1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc(-c2cc3c(s2)-c2sc(-c4ccc(C(=O)CCCCCC)s4)cc2C32OCCO2)s1
InChIInChI=1S/C33H36O4S4/c1-3-5-7-9-11-23(34)25-13-15-27(38-25)29-19-21-31(40-29)32-22(33(21)36-17-18-37-33)20-30(41-32)28-16-14-26(39-28)24(35)12-10-8-6-4-2/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyUXHNIRQRPRJENF-UHFFFAOYSA-N
MW624.91 g/mol
LogP10.80
Rot. Bonds14

About 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one

1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one (PubChem CID 101447322) has the molecular formula C33H36O4S4 and a molecular weight of 624.91 g/mol. Its IUPAC name is 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one.

Molecular Properties

Compound Name1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one
PubChem CID101447322
Molecular FormulaC33H36O4S4
Molecular Weight624.91 g/mol
Exact Mass624.15
IUPAC Name1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc(-c2cc3c(s2)-c2sc(-c4ccc(C(=O)CCCCCC)s4)cc2C32OCCO2)s1
InChIInChI=1S/C33H36O4S4/c1-3-5-7-9-11-23(34)25-13-15-27(38-25)29-19-21-31(40-29)32-22(33(21)36-17-18-37-33)20-30(41-32)28-16-14-26(39-28)24(35)12-10-8-6-4-2/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyUXHNIRQRPRJENF-UHFFFAOYSA-N
XLogP10.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.91
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one with MolForge

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Related Compounds

1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one
CID 24723441
1-(5-bromothiophen-2-yl)octan-1-one
CID 63492200
1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione
CID 135005985
1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one
CID 24723435
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
1-(4,5-dibromothiophen-2-yl)decan-1-one
CID 80532833
2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
CID 102077651
1-(5-bromo-4-methylthiophen-2-yl)octan-1-one
CID 79997565
2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 58978180
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381

Frequently Asked Questions

What is the IUPAC name of 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one?
The IUPAC name of 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one (CID 101447322) is 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one.
What is the SMILES notation for 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one?
The canonical SMILES for 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one is CCCCCCC(=O)c1ccc(-c2cc3c(s2)-c2sc(-c4ccc(C(=O)CCCCCC)s4)cc2C32OCCO2)s1.
What is the InChIKey of 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one?
The InChIKey is UXHNIRQRPRJENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O4S4/c1-3-5-7-9-11-23(34)25-13-15-27(38-25)29-19-21-31(40-29)32-22(33(21)36-17-18-37-33)20-30(41-32)28-16-14-26(39-28)24(35)12-10-8-6-4-2/h13-16,19-20H,3-12,17-18H2,1-2H3.
What are the key properties of 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one?
1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one has a molecular weight of 624.91 g/mol, XLogP of 10.80, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one is sourced from PubChem (CID 101447322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).