2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C17H18N4O3S2 — CID 2589442

IUPAC2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C17H18N4O3S2/c1-5-6-21-16(23)14-10(3)11(4)26-15(14)19-17(21)25-8-13(22)18-12-7-9(2)24-20-12/h5,7H,1,6,8H2,2-4H3,(H,18,20,22)
InChIKeyPBTGOVGTINVOMJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.29
Rot. Bonds6

About 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2589442) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID2589442
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C17H18N4O3S2/c1-5-6-21-16(23)14-10(3)11(4)26-15(14)19-17(21)25-8-13(22)18-12-7-9(2)24-20-12/h5,7H,1,6,8H2,2-4H3,(H,18,20,22)
InChIKeyPBTGOVGTINVOMJ-UHFFFAOYSA-N
XLogP3.29
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-Methyl-3-isoxazolyl)-2-thiophenecarboxamide
CID 670281
N-(5-tert-butyl-1,2-oxazol-3-yl)thiophene-2-carboxamide
CID 1245228
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7885633
Pentanedioic acid (5-methyl-isoxazol-3-yl)-amide (thiophen-2-ylmethyl)-amide
CID 652358
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1276746
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2105102
2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio]-N-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)acetamide
CID 2130238
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2529884
2-[5-ethyl-3-(2-methoxyethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2567228
N-(5-methyl-1,2-oxazol-3-yl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2577595
N-(5-methyl-1,2-oxazol-3-yl)-2-{[6-methyl-4-oxo-3-(2-phenylethyl)-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 4065616
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 3985436

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2589442) is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is PBTGOVGTINVOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-5-6-21-16(23)14-10(3)11(4)26-15(14)19-17(21)25-8-13(22)18-12-7-9(2)24-20-12/h5,7H,1,6,8H2,2-4H3,(H,18,20,22).
What are the key properties of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 390.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2589442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).