2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide

C19H19N3O2S2 — CID 41176724

IUPAC2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C19H19N3O2S2/c1-3-10-22-18(24)17-15(9-11-25-17)21-19(22)26-12-16(23)20-13(2)14-7-5-4-6-8-14/h3-9,11,13H,1,10,12H2,2H3,(H,20,23)/t13-/m1/s1
InChIKeyQTWQJQMLPVTGAB-CYBMUJFWSA-N
MW385.51 g/mol
LogP3.61
Rot. Bonds7

About 2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide

2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 41176724) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
PubChem CID41176724
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C19H19N3O2S2/c1-3-10-22-18(24)17-15(9-11-25-17)21-19(22)26-12-16(23)20-13(2)14-7-5-4-6-8-14/h3-9,11,13H,1,10,12H2,2H3,(H,20,23)/t13-/m1/s1
InChIKeyQTWQJQMLPVTGAB-CYBMUJFWSA-N
XLogP3.61
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-phenylethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251190
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 16537789
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 46567746
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407346
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407348
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407347
(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880465
N-[1-(2-chlorophenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 42980564
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407567
N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 24572439
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 46567853
(2R)-N-cyclopentyl-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 41176732

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide (CID 41176724) is 2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide is C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nc2ccsc2c1=O.
What is the InChIKey of 2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is QTWQJQMLPVTGAB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-3-10-22-18(24)17-15(9-11-25-17)21-19(22)26-12-16(23)20-13(2)14-7-5-4-6-8-14/h3-9,11,13H,1,10,12H2,2H3,(H,20,23)/t13-/m1/s1.
What are the key properties of 2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 385.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 41176724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).