3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide

C28H27ClN6O4S — CID 169269628

About 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide

3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide (PubChem CID 169269628) has the molecular formula C28H27ClN6O4S and a molecular weight of 579.08 g/mol. Its IUPAC name is 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide
• PubChem CID: 169269628
• Molecular Formula: C28H27ClN6O4S
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.15
• IUPAC Name: 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide
• SMILES: C/N=C/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3C(=O)NS(=O)c3cccnc3)cc(C)cc2c(=O)c1C
• InChI: InChI=1S/C28H27ClN6O4S/c1-15-10-20(27-21(11-15)25(36)16(2)26(39-27)18(12-30)13-31-4)17(3)33-22-7-8-23(29)34-24(22)28(37)35-40(38)19-6-5-9-32-14-19/h5-14,17,33H,30H2,1-4H3,(H,35,37)/b18-12+,31-13+
• InChIKey: PZDWDOURECCDMB-IAUQCPCWSA-N
• XLogP: 4.48
• TPSA: 152.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide?

The IUPAC name of 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide (CID 169269628) is 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide.

What is the SMILES notation for 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide?

The canonical SMILES for 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide is C/N=C/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3C(=O)NS(=O)c3cccnc3)cc(C)cc2c(=O)c1C.

What is the InChIKey of 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide?

The InChIKey is PZDWDOURECCDMB-IAUQCPCWSA-N. The full InChI is InChI=1S/C28H27ClN6O4S/c1-15-10-20(27-21(11-15)25(36)16(2)26(39-27)18(12-30)13-31-4)17(3)33-22-7-8-23(29)34-24(22)28(37)35-40(38)19-6-5-9-32-14-19/h5-14,17,33H,30H2,1-4H3,(H,35,37)/b18-12+,31-13+.

What are the key properties of 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide?

3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide has a molecular weight of 579.08 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide is sourced from PubChem (CID 169269628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).