1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one

C27H25ClN4OS — CID 144881304

IUPAC1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one
SMILES[H]/N=C(\CNSc1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1cc(Cl)ccc1N
InChIInChI=1S/C27H25ClN4OS/c28-22-11-12-25(29)24(16-22)26(30)17-31-34-23-5-3-4-21(15-23)14-19-7-9-20(10-8-19)18-32-13-2-1-6-27(32)33/h1-13,15-16,30-31H,14,17-18,29H2/b30-26+
InChIKeyLPKMUNNLCFNRBO-URGPHPNLSA-N
MW489.04 g/mol
LogP5.39
Rot. Bonds9

About 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one

1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 144881304) has the molecular formula C27H25ClN4OS and a molecular weight of 489.04 g/mol. Its IUPAC name is 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one
PubChem CID144881304
Molecular FormulaC27H25ClN4OS
Molecular Weight489.04 g/mol
Exact Mass488.14
IUPAC Name1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one
SMILES[H]/N=C(\CNSc1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1cc(Cl)ccc1N
InChIInChI=1S/C27H25ClN4OS/c28-22-11-12-25(29)24(16-22)26(30)17-31-34-23-5-3-4-21(15-23)14-19-7-9-20(10-8-19)18-32-13-2-1-6-27(32)33/h1-13,15-16,30-31H,14,17-18,29H2/b30-26+
InChIKeyLPKMUNNLCFNRBO-URGPHPNLSA-N
XLogP5.39
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.04
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one with MolForge

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Related Compounds

N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]-1-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]sulfinylpyrrolidine-3-carboxamide
CID 144881318
4-chloro-2-propanimidoylaniline;1-[[4-[hydroxy-(3-propanoylphenyl)methyl]phenyl]methyl]pyridin-2-one
CID 144880652
methyl 2-[[2-(2-amino-5-chlorophenyl)-2-iminoacetyl]amino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
CID 144880761
1-[[4-[3-[5-(2-amino-5-methylphenyl)-5-imino-2-methylpent-2-enoyl]benzoyl]phenyl]methyl]pyridin-2-one
CID 144880827
N-[(6-chloro-1-benzothiophen-3-yl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]benzamide
CID 134611533
N-[2-[5-chloro-2-(oxepan-3-ylamino)phenyl]-2-iminoethyl]-6-oxo-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881355
3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide
CID 118212658
methyl 2-(5-chloro-2H-indazol-3-yl)-2-[3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]anilino]acetate
CID 118212879
N-[(E)-2-(4-chloro-2-methylphenyl)pent-2-enyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881429
ethane;methane;5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 144881175
N-(2-amino-5-chlorophenyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 16786560
N-(2-iminopropyl)-3-[4-[(2-oxo-1-pyridinyl)methyl]anilino]benzamide;methanamine
CID 144881007

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one (CID 144881304) is 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one is [H]/N=C(\CNSc1cccc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1cc(Cl)ccc1N.
What is the InChIKey of 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is LPKMUNNLCFNRBO-URGPHPNLSA-N. The full InChI is InChI=1S/C27H25ClN4OS/c28-22-11-12-25(29)24(16-22)26(30)17-31-34-23-5-3-4-21(15-23)14-19-7-9-20(10-8-19)18-32-13-2-1-6-27(32)33/h1-13,15-16,30-31H,14,17-18,29H2/b30-26+.
What are the key properties of 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one?
1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 489.04 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-[[2-(2-amino-5-chlorophenyl)-2-iminoethyl]amino]sulfanylphenyl]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 144881304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).