ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium

C38H51I4N2O7SV — CID 164986355

IUPACethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium
SMILESC.CC.CC.CI.COC(=O)C1CCC(=O)C1.COC(=O)C1Cc2sc(N)c(C(=O)c3ccccc3)c2C1.I[V](I)I.[C-]#[N+]CC(=O)c1ccccc1
InChIInChI=1S/C16H15NO3S.C9H7NO.C7H10O3.2C2H6.CH3I.CH4.3HI.V/c1-20-16(19)10-7-11-12(8-10)21-15(17)13(11)14(18)9-5-3-2-4-6-9;1-10-7-9(11)8-5-3-2-4-6-8;1-10-7(9)5-2-3-6(8)4-5;3*1-2;;;;;/h2-6,10H,7-8,17H2,1H3;2-6H,7H2;5H,2-4H2,1H3;2*1-2H3;1H3;1H4;3*1H;/q;;;;;;;;;;+3/p-3
InChIKeyGFFCPJVRWJUWSF-UHFFFAOYSA-K
MW1238.46 g/mol
LogP11.16
Rot. Bonds6

About ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium

ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium (PubChem CID 164986355) has the molecular formula C38H51I4N2O7SV and a molecular weight of 1238.46 g/mol. Its IUPAC name is ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium.

Molecular Properties

Compound Nameethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium
PubChem CID164986355
Molecular FormulaC38H51I4N2O7SV
Molecular Weight1238.46 g/mol
Exact Mass1237.90
IUPAC Nameethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium
SMILESC.CC.CC.CI.COC(=O)C1CCC(=O)C1.COC(=O)C1Cc2sc(N)c(C(=O)c3ccccc3)c2C1.I[V](I)I.[C-]#[N+]CC(=O)c1ccccc1
InChIInChI=1S/C16H15NO3S.C9H7NO.C7H10O3.2C2H6.CH3I.CH4.3HI.V/c1-20-16(19)10-7-11-12(8-10)21-15(17)13(11)14(18)9-5-3-2-4-6-9;1-10-7-9(11)8-5-3-2-4-6-8;1-10-7(9)5-2-3-6(8)4-5;3*1-2;;;;;/h2-6,10H,7-8,17H2,1H3;2-6H,7H2;5H,2-4H2,1H3;2*1-2H3;1H3;1H4;3*1H;/q;;;;;;;;;;+3/p-3
InChIKeyGFFCPJVRWJUWSF-UHFFFAOYSA-K
XLogP11.16
TPSA134.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.46
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium?
The IUPAC name of ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium (CID 164986355) is ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium.
What is the SMILES notation for ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium?
The canonical SMILES for ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium is C.CC.CC.CI.COC(=O)C1CCC(=O)C1.COC(=O)C1Cc2sc(N)c(C(=O)c3ccccc3)c2C1.I[V](I)I.[C-]#[N+]CC(=O)c1ccccc1.
What is the InChIKey of ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium?
The InChIKey is GFFCPJVRWJUWSF-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H15NO3S.C9H7NO.C7H10O3.2C2H6.CH3I.CH4.3HI.V/c1-20-16(19)10-7-11-12(8-10)21-15(17)13(11)14(18)9-5-3-2-4-6-9;1-10-7-9(11)8-5-3-2-4-6-8;1-10-7(9)5-2-3-6(8)4-5;3*1-2;;;;;/h2-6,10H,7-8,17H2,1H3;2-6H,7H2;5H,2-4H2,1H3;2*1-2H3;1H3;1H4;3*1H;/q;;;;;;;;;;+3/p-3.
What are the key properties of ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium?
ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium has a molecular weight of 1238.46 g/mol, XLogP of 11.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;iodomethane;2-isocyano-1-phenylethanone;methane;methyl 2-amino-3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate;methyl 3-oxocyclopentane-1-carboxylate;triiodovanadium is sourced from PubChem (CID 164986355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).