(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

C20H16ClN3O3S — CID 8785057

About (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (PubChem CID 8785057) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• PubChem CID: 8785057
• Molecular Formula: C20H16ClN3O3S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.06
• IUPAC Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• SMILES: Cc1sc2nc(/C(C#N)=C/c3cc(Cl)c4c(c3)OCCCO4)[nH]c(=O)c2c1C
• InChI: InChI=1S/C20H16ClN3O3S/c1-10-11(2)28-20-16(10)19(25)23-18(24-20)13(9-22)6-12-7-14(21)17-15(8-12)26-4-3-5-27-17/h6-8H,3-5H2,1-2H3,(H,23,24,25)/b13-6+
• InChIKey: SAEHLDWYNWCNIX-AWNIVKPZSA-N
• XLogP: 4.48
• TPSA: 88.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (CID 8785057) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is Cc1sc2nc(/C(C#N)=C/c3cc(Cl)c4c(c3)OCCCO4)[nH]c(=O)c2c1C.

What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

The InChIKey is SAEHLDWYNWCNIX-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-10-11(2)28-20-16(10)19(25)23-18(24-20)13(9-22)6-12-7-14(21)17-15(8-12)26-4-3-5-27-17/h6-8H,3-5H2,1-2H3,(H,23,24,25)/b13-6+.

What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 413.89 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8785057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).