N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide

C27H23INO2S- — CID 163641377

IUPACN-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide
SMILESCC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[I-]CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23INO2S/c1-17(30)25(14-18-16-32-26-13-7-6-8-19(18)26)29-27(31)28-15-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,16,24-25H,14-15H2,1H3,(H,29,31)/q-1/t25-/m1/s1
InChIKeyGELXARPZKZXXTD-RUZDIDTESA-N
MW552.46 g/mol
LogP3.01
Rot. Bonds7

About N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide

N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide (PubChem CID 163641377) has the molecular formula C27H23INO2S- and a molecular weight of 552.46 g/mol. Its IUPAC name is N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide.

Molecular Properties

Compound NameN-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide
PubChem CID163641377
Molecular FormulaC27H23INO2S-
Molecular Weight552.46 g/mol
Exact Mass552.05
IUPAC NameN-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide
SMILESCC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[I-]CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23INO2S/c1-17(30)25(14-18-16-32-26-13-7-6-8-19(18)26)29-27(31)28-15-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,16,24-25H,14-15H2,1H3,(H,29,31)/q-1/t25-/m1/s1
InChIKeyGELXARPZKZXXTD-RUZDIDTESA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxopropan-2-yl]acetamide
CID 87362441
(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 68886027
N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 143400483
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-cyclopropylacetamide
CID 121023406
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide
CID 140518639
methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid
CID 166792223
(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid
CID 107775480

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide?
The IUPAC name of N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide (CID 163641377) is N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide.
What is the SMILES notation for N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide?
The canonical SMILES for N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide is CC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[I-]CC1c2ccccc2-c2ccccc21.
What is the InChIKey of N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide?
The InChIKey is GELXARPZKZXXTD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23INO2S/c1-17(30)25(14-18-16-32-26-13-7-6-8-19(18)26)29-27(31)28-15-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,16,24-25H,14-15H2,1H3,(H,29,31)/q-1/t25-/m1/s1.
What are the key properties of N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide?
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide has a molecular weight of 552.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide is sourced from PubChem (CID 163641377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).