(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate

C11H10N2O3S — CID 135690415

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C11H10N2O3S/c1-2-3-9(14)16-6-8-12-7-4-5-17-10(7)11(15)13-8/h2-5H,6H2,1H3,(H,12,13,15)/b3-2+
InChIKeyRNQCNTZKXBBSPI-NSCUHMNNSA-N
MW250.28 g/mol
LogP1.60
Rot. Bonds3

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate (PubChem CID 135690415) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
PubChem CID135690415
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C11H10N2O3S/c1-2-3-9(14)16-6-8-12-7-4-5-17-10(7)11(15)13-8/h2-5H,6H2,1H3,(H,12,13,15)/b3-2+
InChIKeyRNQCNTZKXBBSPI-NSCUHMNNSA-N
XLogP1.60
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 135830204
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
CID 135690805
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 135787482
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate
CID 135690708
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate
CID 135787464
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-butoxybenzoate
CID 135787483
2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 135690638
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate
CID 135596705
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate
CID 135787521
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 136674330
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 135690636
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135787520

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate (CID 135690415) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate is C/C=C/C(=O)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate?
The InChIKey is RNQCNTZKXBBSPI-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-2-3-9(14)16-6-8-12-7-4-5-17-10(7)11(15)13-8/h2-5H,6H2,1H3,(H,12,13,15)/b3-2+.
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate has a molecular weight of 250.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate is sourced from PubChem (CID 135690415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).