(2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide

C20H21N3O2S2 — CID 2514569

IUPAC(2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
SMILESC=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C20H21N3O2S2/c1-4-11-23-19(25)16-12-15(5-2)27-18(16)22-20(23)26-13(3)17(24)21-14-9-7-6-8-10-14/h4,6-10,12-13H,1,5,11H2,2-3H3,(H,21,24)/t13-/m1/s1
InChIKeyCITBYCOZDITCOJ-CYBMUJFWSA-N
MW399.54 g/mol
LogP4.33
Rot. Bonds7

About (2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide

(2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide (PubChem CID 2514569) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
PubChem CID2514569
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name(2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
SMILESC=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C20H21N3O2S2/c1-4-11-23-19(25)16-12-15(5-2)27-18(16)22-20(23)26-13(3)17(24)21-14-9-7-6-8-10-14/h4,6-10,12-13H,1,5,11H2,2-3H3,(H,21,24)/t13-/m1/s1
InChIKeyCITBYCOZDITCOJ-CYBMUJFWSA-N
XLogP4.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.33
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-carbamoyl-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 3954942
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2104116
N-(ethylcarbamoyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42970606
N-(3-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234714
(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7886135
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048
N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641130
2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 55322676
N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641113
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2563082
2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 4780641

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide?
The IUPAC name of (2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide (CID 2514569) is (2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide?
The canonical SMILES for (2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide is C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2sc(CC)cc2c1=O.
What is the InChIKey of (2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide?
The InChIKey is CITBYCOZDITCOJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-4-11-23-19(25)16-12-15(5-2)27-18(16)22-20(23)26-13(3)17(24)21-14-9-7-6-8-10-14/h4,6-10,12-13H,1,5,11H2,2-3H3,(H,21,24)/t13-/m1/s1.
What are the key properties of (2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide?
(2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide has a molecular weight of 399.54 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 2514569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).