5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C19H19N3O2S2 — CID 8602094

IUPAC5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(/C(=C\c3cccs3)C(=O)N3CCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H19N3O2S2/c1-11-12(2)26-18-15(11)17(23)20-16(21-18)14(10-13-6-5-9-25-13)19(24)22-7-3-4-8-22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21,23)/b14-10+
InChIKeyYZNOXTWRTWDLMB-GXDHUFHOSA-N
MW385.51 g/mol
LogP3.83
Rot. Bonds3

About 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8602094) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8602094
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(/C(=C\c3cccs3)C(=O)N3CCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H19N3O2S2/c1-11-12(2)26-18-15(11)17(23)20-16(21-18)14(10-13-6-5-9-25-13)19(24)22-7-3-4-8-22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21,23)/b14-10+
InChIKeyYZNOXTWRTWDLMB-GXDHUFHOSA-N
XLogP3.83
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 7956639
2-[1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4883022
5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 142673136
5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 829354
5,6-dimethyl-2-[[4-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 27275823
5,6-dimethyl-2-(2-thiophen-2-ylethylamino)-3H-thieno[2,3-d]pyrimidin-4-one
CID 155808823
N-[1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]thiophene-2-carboxamide
CID 47548315
ethyl 3-(4-tert-butylphenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enoate
CID 3568788
ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
CID 92964541
ethyl (Z)-3-(4-acetamidophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enoate
CID 8601955
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4655849
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate
CID 4215060

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 8602094) is 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(/C(=C\c3cccs3)C(=O)N3CCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YZNOXTWRTWDLMB-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-11-12(2)26-18-15(11)17(23)20-16(21-18)14(10-13-6-5-9-25-13)19(24)22-7-3-4-8-22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21,23)/b14-10+.
What are the key properties of 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 385.51 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(E)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8602094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).