N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C18H17N3O4S2 — CID 7630234

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H17N3O4S2/c22-16(20-13-6-7-27(24,25)10-13)9-21-11-19-17-14(18(21)23)8-15(26-17)12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,20,22)/t13-/m1/s1
InChIKeyQJBPPBURHHPPFL-CYBMUJFWSA-N
MW403.49 g/mol
LogP1.43
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 7630234) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID7630234
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H17N3O4S2/c22-16(20-13-6-7-27(24,25)10-13)9-21-11-19-17-14(18(21)23)8-15(26-17)12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,20,22)/t13-/m1/s1
InChIKeyQJBPPBURHHPPFL-CYBMUJFWSA-N
XLogP1.43
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6600310
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24561990
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7629870
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193249
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193
3-[2-(1-adamantyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7886214
N-(1,2-oxazol-3-yl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17424882
N-[(2-fluorophenyl)methyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9456009
N-(4-methylsulfanylphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24565191
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6864180

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 7630234) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is QJBPPBURHHPPFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c22-16(20-13-6-7-27(24,25)10-13)9-21-11-19-17-14(18(21)23)8-15(26-17)12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,20,22)/t13-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 403.49 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 7630234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).