3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C45H37Cl2F2N9O6S2 — CID 170773533

IUPAC3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESC=N/C=C(\C(C)=C(C)C)n1c(=O)c2sc(-c3cc(OC)c(F)cc3Cl)cc2n(CCC#N)c1=O.COc1cc(-c2cc3c(s2)c(=O)n(-c2cc(C)cnn2)c(=O)n3CCC#N)c(Cl)cc1F
InChIInChI=1S/C24H22ClFN4O3S.C21H15ClFN5O3S/c1-13(2)14(3)19(12-28-4)30-23(31)22-18(29(24(30)32)8-6-7-27)11-21(34-22)15-9-20(33-5)17(26)10-16(15)25;1-11-6-18(26-25-10-11)28-20(29)19-15(27(21(28)30)5-3-4-24)9-17(32-19)12-7-16(31-2)14(23)8-13(12)22/h9-12H,4,6,8H2,1-3,5H3;6-10H,3,5H2,1-2H3/b19-12+;
InChIKeyPGDAKVLFPNKPCY-NNTHFVATSA-N
MW972.88 g/mol
LogP9.16
Rot. Bonds12

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170773533) has the molecular formula C45H37Cl2F2N9O6S2 and a molecular weight of 972.88 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170773533
Molecular FormulaC45H37Cl2F2N9O6S2
Molecular Weight972.88 g/mol
Exact Mass971.17
IUPAC Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESC=N/C=C(\C(C)=C(C)C)n1c(=O)c2sc(-c3cc(OC)c(F)cc3Cl)cc2n(CCC#N)c1=O.COc1cc(-c2cc3c(s2)c(=O)n(-c2cc(C)cnn2)c(=O)n3CCC#N)c(Cl)cc1F
InChIInChI=1S/C24H22ClFN4O3S.C21H15ClFN5O3S/c1-13(2)14(3)19(12-28-4)30-23(31)22-18(29(24(30)32)8-6-7-27)11-21(34-22)15-9-20(33-5)17(26)10-16(15)25;1-11-6-18(26-25-10-11)28-20(29)19-15(27(21(28)30)5-3-4-24)9-17(32-19)12-7-16(31-2)14(23)8-13(12)22/h9-12H,4,6,8H2,1-3,5H3;6-10H,3,5H2,1-2H3/b19-12+;
InChIKeyPGDAKVLFPNKPCY-NNTHFVATSA-N
XLogP9.16
TPSA192.18 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.88
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170773533) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is C=N/C=C(\C(C)=C(C)C)n1c(=O)c2sc(-c3cc(OC)c(F)cc3Cl)cc2n(CCC#N)c1=O.COc1cc(-c2cc3c(s2)c(=O)n(-c2cc(C)cnn2)c(=O)n3CCC#N)c(Cl)cc1F.
What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is PGDAKVLFPNKPCY-NNTHFVATSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S.C21H15ClFN5O3S/c1-13(2)14(3)19(12-28-4)30-23(31)22-18(29(24(30)32)8-6-7-27)11-21(34-22)15-9-20(33-5)17(26)10-16(15)25;1-11-6-18(26-25-10-11)28-20(29)19-15(27(21(28)30)5-3-4-24)9-17(32-19)12-7-16(31-2)14(23)8-13(12)22/h9-12H,4,6,8H2,1-3,5H3;6-10H,3,5H2,1-2H3/b19-12+;.
What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 972.88 g/mol, XLogP of 9.16, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(1E)-3,4-dimethyl-1-(methylideneamino)penta-1,3-dien-2-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methylpyridazin-3-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170773533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).