3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

C17H12BrN3OS — CID 4006309

IUPAC3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
SMILESCc1sc2nc(C(C#N)=Cc3cccc(Br)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H12BrN3OS/c1-9-10(2)23-17-14(9)16(22)20-15(21-17)12(8-19)6-11-4-3-5-13(18)7-11/h3-7H,1-2H3,(H,20,21,22)
InChIKeyUICKXBDXEOMPLA-UHFFFAOYSA-N
MW386.27 g/mol
LogP4.43
Rot. Bonds2

About 3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (PubChem CID 4006309) has the molecular formula C17H12BrN3OS and a molecular weight of 386.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
PubChem CID4006309
Molecular FormulaC17H12BrN3OS
Molecular Weight386.27 g/mol
Exact Mass384.99
IUPAC Name3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
SMILESCc1sc2nc(C(C#N)=Cc3cccc(Br)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H12BrN3OS/c1-9-10(2)23-17-14(9)16(22)20-15(21-17)12(8-19)6-11-4-3-5-13(18)7-11/h3-7H,1-2H3,(H,20,21,22)
InChIKeyUICKXBDXEOMPLA-UHFFFAOYSA-N
XLogP4.43
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912626
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 7912637
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3655186
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3463596
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 7912652
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 135847769
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 7912639
3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 4736238
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 6199314
(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
4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
CID 7912660
(E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 6250749

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (CID 4006309) is 3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is Cc1sc2nc(C(C#N)=Cc3cccc(Br)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The InChIKey is UICKXBDXEOMPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3OS/c1-9-10(2)23-17-14(9)16(22)20-15(21-17)12(8-19)6-11-4-3-5-13(18)7-11/h3-7H,1-2H3,(H,20,21,22).
What are the key properties of 3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 386.27 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4006309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).