N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide

C17H19IN2O2S — CID 90080046

IUPACN-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESCSC(Oc1cc(C)c2ncc(I)cc2c1)C(=O)NCC1CC1
InChIInChI=1S/C17H19IN2O2S/c1-10-5-14(7-12-6-13(18)9-19-15(10)12)22-17(23-2)16(21)20-8-11-3-4-11/h5-7,9,11,17H,3-4,8H2,1-2H3,(H,20,21)
InChIKeyVUMVAGVQBXVMLU-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.74
Rot. Bonds6

About N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 90080046) has the molecular formula C17H19IN2O2S and a molecular weight of 442.32 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID90080046
Molecular FormulaC17H19IN2O2S
Molecular Weight442.32 g/mol
Exact Mass442.02
IUPAC NameN-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESCSC(Oc1cc(C)c2ncc(I)cc2c1)C(=O)NCC1CC1
InChIInChI=1S/C17H19IN2O2S/c1-10-5-14(7-12-6-13(18)9-19-15(10)12)22-17(23-2)16(21)20-8-11-3-4-11/h5-7,9,11,17H,3-4,8H2,1-2H3,(H,20,21)
InChIKeyVUMVAGVQBXVMLU-UHFFFAOYSA-N
XLogP3.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 90080046) is N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide is CSC(Oc1cc(C)c2ncc(I)cc2c1)C(=O)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is VUMVAGVQBXVMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O2S/c1-10-5-14(7-12-6-13(18)9-19-15(10)12)22-17(23-2)16(21)20-8-11-3-4-11/h5-7,9,11,17H,3-4,8H2,1-2H3,(H,20,21).
What are the key properties of N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 442.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(3-iodo-8-methylquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 90080046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).