(E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

C22H17N3O3S — CID 97427451

IUPAC(E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
SMILESCOc1cccc2cc(/C=C(\C#N)c3nc4sc5c(c4c(=O)[nH]3)CCCC5)oc12
InChIInChI=1S/C22H17N3O3S/c1-27-16-7-4-5-12-9-14(28-19(12)16)10-13(11-23)20-24-21(26)18-15-6-2-3-8-17(15)29-22(18)25-20/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,24,25,26)/b13-10+
InChIKeyQGRFPTFLUHVESO-JLHYYAGUSA-N
MW403.46 g/mol
LogP4.68
Rot. Bonds3

About (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

(E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (PubChem CID 97427451) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
PubChem CID97427451
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name(E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
SMILESCOc1cccc2cc(/C=C(\C#N)c3nc4sc5c(c4c(=O)[nH]3)CCCC5)oc12
InChIInChI=1S/C22H17N3O3S/c1-27-16-7-4-5-12-9-14(28-19(12)16)10-13(11-23)20-24-21(26)18-15-6-2-3-8-17(15)29-22(18)25-20/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,24,25,26)/b13-10+
InChIKeyQGRFPTFLUHVESO-JLHYYAGUSA-N
XLogP4.68
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (CID 97427451) is (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is COc1cccc2cc(/C=C(\C#N)c3nc4sc5c(c4c(=O)[nH]3)CCCC5)oc12.
What is the InChIKey of (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The InChIKey is QGRFPTFLUHVESO-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-27-16-7-4-5-12-9-14(28-19(12)16)10-13(11-23)20-24-21(26)18-15-6-2-3-8-17(15)29-22(18)25-20/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,24,25,26)/b13-10+.
What are the key properties of (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
(E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 403.46 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 97427451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).