[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate

C19H15N3O4S — CID 8644357

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESC#CCNC(=O)COC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C19H15N3O4S/c1-2-8-20-16(23)11-26-17(24)10-22-12-21-18-14(19(22)25)9-15(27-18)13-6-4-3-5-7-13/h1,3-7,9,12H,8,10-11H2,(H,20,23)
InChIKeyLENARBVHTUKFJX-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.42
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 8644357) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID8644357
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESC#CCNC(=O)COC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C19H15N3O4S/c1-2-8-20-16(23)11-26-17(24)10-22-12-21-18-14(19(22)25)9-15(27-18)13-6-4-3-5-7-13/h1,3-7,9,12H,8,10-11H2,(H,20,23)
InChIKeyLENARBVHTUKFJX-UHFFFAOYSA-N
XLogP1.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7671833
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193249
6-amino-1,3-dimethyl-5-[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]pyrimidine-2,4-dione
CID 24584592
N-[(2-fluorophenyl)methyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9456009
N-[4-[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]phenyl]propanamide
CID 7630229
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 27238858
N-cyclopentyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630192
N-cycloheptyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7886203
N-(4-methylsulfanylphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24565191
N-(1,2-oxazol-3-yl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17424882
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 1412322

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate (CID 8644357) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate is C#CCNC(=O)COC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is LENARBVHTUKFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-2-8-20-16(23)11-26-17(24)10-22-12-21-18-14(19(22)25)9-15(27-18)13-6-4-3-5-7-13/h1,3-7,9,12H,8,10-11H2,(H,20,23).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 381.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 8644357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).