4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate

C18H13N4O5S- — CID 7912660

IUPAC4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C(\C#N)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H14N4O5S/c1-8-9(2)28-18-14(8)17(24)20-16(21-18)11(7-19)4-10-5-12(22(25)26)15(23)13(6-10)27-3/h4-6,23H,1-3H3,(H,20,21,24)/p-1/b11-4+
InChIKeyQRNFFSCIVOGEQS-NYYWCZLTSA-M
MW397.39 g/mol
LogP2.66
Rot. Bonds4

About 4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate

4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate (PubChem CID 7912660) has the molecular formula C18H13N4O5S- and a molecular weight of 397.39 g/mol. Its IUPAC name is 4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
PubChem CID7912660
Molecular FormulaC18H13N4O5S-
Molecular Weight397.39 g/mol
Exact Mass397.06
IUPAC Name4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C(\C#N)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H14N4O5S/c1-8-9(2)28-18-14(8)17(24)20-16(21-18)11(7-19)4-10-5-12(22(25)26)15(23)13(6-10)27-3/h4-6,23H,1-3H3,(H,20,21,24)/p-1/b11-4+
InChIKeyQRNFFSCIVOGEQS-NYYWCZLTSA-M
XLogP2.66
TPSA144.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 7912652
(E)-3-(4-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912626
3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 4006309
(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
2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4795649
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4566805
ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate
CID 8601981
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 7912639
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 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) is 4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=C(\C#N)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate?
The InChIKey is QRNFFSCIVOGEQS-NYYWCZLTSA-M. The full InChI is InChI=1S/C18H14N4O5S/c1-8-9(2)28-18-14(8)17(24)20-16(21-18)11(7-19)4-10-5-12(22(25)26)15(23)13(6-10)27-3/h4-6,23H,1-3H3,(H,20,21,24)/p-1/b11-4+.
What are the key properties of 4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate?
4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate has a molecular weight of 397.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7912660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).