2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide

C27H25N5O3S — CID 174037149

IUPAC2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide
SMILES[H]/N=C/C(=C(N)c1ccc(OCc2nc3ccccc3cc2C(=O)N=S(C)(C)=O)cc1)c1ccncc1
InChIInChI=1S/C27H25N5O3S/c1-36(2,34)32-27(33)22-15-20-5-3-4-6-24(20)31-25(22)17-35-21-9-7-19(8-10-21)26(29)23(16-28)18-11-13-30-14-12-18/h3-16,28H,17,29H2,1-2H3/b26-23?,28-16+
InChIKeyNSCALMLULWWQKT-NXAAWFAWSA-N
MW499.60 g/mol
LogP4.55
Rot. Bonds7

About 2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide

2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide (PubChem CID 174037149) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide
PubChem CID174037149
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide
SMILES[H]/N=C/C(=C(N)c1ccc(OCc2nc3ccccc3cc2C(=O)N=S(C)(C)=O)cc1)c1ccncc1
InChIInChI=1S/C27H25N5O3S/c1-36(2,34)32-27(33)22-15-20-5-3-4-6-24(20)31-25(22)17-35-21-9-7-19(8-10-21)26(29)23(16-28)18-11-13-30-14-12-18/h3-16,28H,17,29H2,1-2H3/b26-23?,28-16+
InChIKeyNSCALMLULWWQKT-NXAAWFAWSA-N
XLogP4.55
TPSA131.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide?
The IUPAC name of 2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide (CID 174037149) is 2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide.
What is the SMILES notation for 2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide?
The canonical SMILES for 2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide is [H]/N=C/C(=C(N)c1ccc(OCc2nc3ccccc3cc2C(=O)N=S(C)(C)=O)cc1)c1ccncc1.
What is the InChIKey of 2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide?
The InChIKey is NSCALMLULWWQKT-NXAAWFAWSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-36(2,34)32-27(33)22-15-20-5-3-4-6-24(20)31-25(22)17-35-21-9-7-19(8-10-21)26(29)23(16-28)18-11-13-30-14-12-18/h3-16,28H,17,29H2,1-2H3/b26-23?,28-16+.
What are the key properties of 2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide?
2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-amino-3-imino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]-N-[dimethyl(oxo)-λ6-sulfanylidene]quinoline-3-carboxamide is sourced from PubChem (CID 174037149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).