N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide

C19H18INO2S — CID 88909271

IUPACN-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide
SMILESCN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)I
InChIInChI=1S/C19H18INO2S/c1-21(19(20)22)12-11-17(18-10-5-13-24-18)23-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17H,11-12H2,1H3/t17-/m0/s1
InChIKeyFXHNHTUIEAKERL-KRWDZBQOSA-N
MW451.33 g/mol
LogP5.90
Rot. Bonds6

About N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide

N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide (PubChem CID 88909271) has the molecular formula C19H18INO2S and a molecular weight of 451.33 g/mol. Its IUPAC name is N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide
PubChem CID88909271
Molecular FormulaC19H18INO2S
Molecular Weight451.33 g/mol
Exact Mass451.01
IUPAC NameN-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide
SMILESCN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)I
InChIInChI=1S/C19H18INO2S/c1-21(19(20)22)12-11-17(18-10-5-13-24-18)23-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17H,11-12H2,1H3/t17-/m0/s1
InChIKeyFXHNHTUIEAKERL-KRWDZBQOSA-N
XLogP5.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide?
The IUPAC name of N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide (CID 88909271) is N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide.
What is the SMILES notation for N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide?
The canonical SMILES for N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide is CN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)I.
What is the InChIKey of N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide?
The InChIKey is FXHNHTUIEAKERL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18INO2S/c1-21(19(20)22)12-11-17(18-10-5-13-24-18)23-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17H,11-12H2,1H3/t17-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide?
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide has a molecular weight of 451.33 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide is sourced from PubChem (CID 88909271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).