(3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile

C22H15F2N5O3S — CID 170772757

IUPAC(3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(\C(=C)C#N)c1cc2c(s1)c(=O)n(-c1cncc(OC(F)F)c1)c(=O)n2CCC#N
InChIInChI=1S/C22H15F2N5O3S/c1-3-5-16(13(2)10-26)18-9-17-19(33-18)20(30)29(22(31)28(17)7-4-6-25)14-8-15(12-27-11-14)32-21(23)24/h3,5,8-9,11-12,21H,1-2,4,7H2/b16-5+
InChIKeyMUQKPORUHRUFRO-FZSIALSZSA-N
MW467.46 g/mol
LogP3.77
Rot. Bonds8

About (3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile

(3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile (PubChem CID 170772757) has the molecular formula C22H15F2N5O3S and a molecular weight of 467.46 g/mol. Its IUPAC name is (3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile
PubChem CID170772757
Molecular FormulaC22H15F2N5O3S
Molecular Weight467.46 g/mol
Exact Mass467.09
IUPAC Name(3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(\C(=C)C#N)c1cc2c(s1)c(=O)n(-c1cncc(OC(F)F)c1)c(=O)n2CCC#N
InChIInChI=1S/C22H15F2N5O3S/c1-3-5-16(13(2)10-26)18-9-17-19(33-18)20(30)29(22(31)28(17)7-4-6-25)14-8-15(12-27-11-14)32-21(23)24/h3,5,8-9,11-12,21H,1-2,4,7H2/b16-5+
InChIKeyMUQKPORUHRUFRO-FZSIALSZSA-N
XLogP3.77
TPSA113.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile (CID 170772757) is (3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile is C=C/C=C(\C(=C)C#N)c1cc2c(s1)c(=O)n(-c1cncc(OC(F)F)c1)c(=O)n2CCC#N.
What is the InChIKey of (3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is MUQKPORUHRUFRO-FZSIALSZSA-N. The full InChI is InChI=1S/C22H15F2N5O3S/c1-3-5-16(13(2)10-26)18-9-17-19(33-18)20(30)29(22(31)28(17)7-4-6-25)14-8-15(12-27-11-14)32-21(23)24/h3,5,8-9,11-12,21H,1-2,4,7H2/b16-5+.
What are the key properties of (3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile?
(3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 467.46 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(2-cyanoethyl)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 170772757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).