(Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one

C14H14F2N4O2S2 — CID 176571663

IUPAC(Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one
SMILESCN/C=C(\S)C(=O)CSc1nc(C(F)F)nc2ncc(OC)cc12
InChIInChI=1S/C14H14F2N4O2S2/c1-17-5-10(23)9(21)6-24-14-8-3-7(22-2)4-18-12(8)19-13(20-14)11(15)16/h3-5,11,17,23H,6H2,1-2H3/b10-5-
InChIKeyVBVWRNIZIYFNPL-YHYXMXQVSA-N
MW372.42 g/mol
LogP2.62
Rot. Bonds7

About (Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one

(Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one (PubChem CID 176571663) has the molecular formula C14H14F2N4O2S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is (Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one
PubChem CID176571663
Molecular FormulaC14H14F2N4O2S2
Molecular Weight372.42 g/mol
Exact Mass372.05
IUPAC Name(Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one
SMILESCN/C=C(\S)C(=O)CSc1nc(C(F)F)nc2ncc(OC)cc12
InChIInChI=1S/C14H14F2N4O2S2/c1-17-5-10(23)9(21)6-24-14-8-3-7(22-2)4-18-12(8)19-13(20-14)11(15)16/h3-5,11,17,23H,6H2,1-2H3/b10-5-
InChIKeyVBVWRNIZIYFNPL-YHYXMXQVSA-N
XLogP2.62
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(3-fluoroazetidin-3-yl)-1,3-thiazol-5-yl]ethanone
CID 176571689
2-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-1-[2-(4-methoxypiperidin-4-yl)-1,3-thiazol-5-yl]ethanone
CID 176571664
methyl 5-(2,2-difluoroethoxy)-3-methylpyrazine-2-carboxylate
CID 86728150
2-[5-[2-[(3-methoxy-7-methyl-1,6-naphthyridin-5-yl)sulfanyl]acetyl]thiophen-2-yl]propanoic acid
CID 178130906
2-(difluoromethyl)-5-methoxy-3-nitropyridine
CID 118843391
2-acetamido-3-[(5-methoxy-2-pyridinyl)sulfanyl]propanoic acid
CID 107768364
methyl 4-(difluoromethyl)-5-hydroxy-3-methoxypyridine-2-carboxylate
CID 133103562
methyl 5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 130096508
(2,6-difluoro-3-methylphenyl)-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143384890
N-(2-hydroxypropyl)-5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophene-2-carboxamide
CID 178130899
methyl 2-[2-(difluoromethyl)-5-methoxy-6-methyl-3-pyridinyl]acetate
CID 133100381
2-(difluoromethyl)-4-methoxy-6-methylpyrimidine
CID 176691048

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one?
The IUPAC name of (Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one (CID 176571663) is (Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one.
What is the SMILES notation for (Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one?
The canonical SMILES for (Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one is CN/C=C(\S)C(=O)CSc1nc(C(F)F)nc2ncc(OC)cc12.
What is the InChIKey of (Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one?
The InChIKey is VBVWRNIZIYFNPL-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H14F2N4O2S2/c1-17-5-10(23)9(21)6-24-14-8-3-7(22-2)4-18-12(8)19-13(20-14)11(15)16/h3-5,11,17,23H,6H2,1-2H3/b10-5-.
What are the key properties of (Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one?
(Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one has a molecular weight of 372.42 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(difluoromethyl)-6-methoxypyrido[2,3-d]pyrimidin-4-yl]sulfanyl-4-(methylamino)-3-sulfanylbut-3-en-2-one is sourced from PubChem (CID 176571663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).