diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane

C27H29I3N2O5S2V — CID 157395462

IUPACdiiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane
SMILESCCOC(=O)c1c(N)sc2ccccc12.CCOC(=O)c1c(NC(=O)C2CC2)sc2ccccc12.CI.I[V]I
InChIInChI=1S/C15H15NO3S.C11H11NO2S.CH3I.2HI.V/c1-2-19-15(18)12-10-5-3-4-6-11(10)20-14(12)16-13(17)9-7-8-9;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;1-2;;;/h3-6,9H,2,7-8H2,1H3,(H,16,17);3-6H,2,12H2,1H3;1H3;2*1H;/q;;;;;+2/p-2
InChIKeyBMNCSVKQEWQKRC-UHFFFAOYSA-L
MW957.33 g/mol
LogP8.91
Rot. Bonds6

About diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane

diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane (PubChem CID 157395462) has the molecular formula C27H29I3N2O5S2V and a molecular weight of 957.33 g/mol. Its IUPAC name is diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane.

Molecular Properties

Compound Namediiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane
PubChem CID157395462
Molecular FormulaC27H29I3N2O5S2V
Molecular Weight957.33 g/mol
Exact Mass956.81
IUPAC Namediiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane
SMILESCCOC(=O)c1c(N)sc2ccccc12.CCOC(=O)c1c(NC(=O)C2CC2)sc2ccccc12.CI.I[V]I
InChIInChI=1S/C15H15NO3S.C11H11NO2S.CH3I.2HI.V/c1-2-19-15(18)12-10-5-3-4-6-11(10)20-14(12)16-13(17)9-7-8-9;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;1-2;;;/h3-6,9H,2,7-8H2,1H3,(H,16,17);3-6H,2,12H2,1H3;1H3;2*1H;/q;;;;;+2/p-2
InChIKeyBMNCSVKQEWQKRC-UHFFFAOYSA-L
XLogP8.91
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.33
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 2-(cyclopropanecarbonylamino)-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1092221
ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673259
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 8699840
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673266
ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23973069
butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 5055359
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 74908187
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4098664
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539

Frequently Asked Questions

What is the IUPAC name of diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane?
The IUPAC name of diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane (CID 157395462) is diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane.
What is the SMILES notation for diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane?
The canonical SMILES for diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane is CCOC(=O)c1c(N)sc2ccccc12.CCOC(=O)c1c(NC(=O)C2CC2)sc2ccccc12.CI.I[V]I.
What is the InChIKey of diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane?
The InChIKey is BMNCSVKQEWQKRC-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H15NO3S.C11H11NO2S.CH3I.2HI.V/c1-2-19-15(18)12-10-5-3-4-6-11(10)20-14(12)16-13(17)9-7-8-9;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;1-2;;;/h3-6,9H,2,7-8H2,1H3,(H,16,17);3-6H,2,12H2,1H3;1H3;2*1H;/q;;;;;+2/p-2.
What are the key properties of diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane?
diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane has a molecular weight of 957.33 g/mol, XLogP of 8.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane is sourced from PubChem (CID 157395462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).