(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C21H21N3O2S2 — CID 7886135

IUPAC(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@H](C)C(=O)NC2CC2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C21H21N3O2S2/c1-3-11-24-20(26)16-12-17(14-7-5-4-6-8-14)28-19(16)23-21(24)27-13(2)18(25)22-15-9-10-15/h3-8,12-13,15H,1,9-11H2,2H3,(H,22,25)/t13-/m1/s1
InChIKeyLYJDBEKBKCVSSB-CYBMUJFWSA-N
MW411.55 g/mol
LogP4.07
Rot. Bonds7

About (2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 7886135) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID7886135
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@H](C)C(=O)NC2CC2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C21H21N3O2S2/c1-3-11-24-20(26)16-12-17(14-7-5-4-6-8-14)28-19(16)23-21(24)27-13(2)18(25)22-15-9-10-15/h3-8,12-13,15H,1,9-11H2,2H3,(H,22,25)/t13-/m1/s1
InChIKeyLYJDBEKBKCVSSB-CYBMUJFWSA-N
XLogP4.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.07
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-(ethylcarbamoyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42970606
N-(2-methylpropyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7558194
N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55484043
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7886144
(2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 7691782
(2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 2514569
N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16568952
2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 39530243
(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7885914
N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55320152
(2R)-N-cyclopentyl-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 41176732
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 11941033

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 7886135) is (2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is C=CCn1c(S[C@H](C)C(=O)NC2CC2)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of (2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is LYJDBEKBKCVSSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-3-11-24-20(26)16-12-17(14-7-5-4-6-8-14)28-19(16)23-21(24)27-13(2)18(25)22-15-9-10-15/h3-8,12-13,15H,1,9-11H2,2H3,(H,22,25)/t13-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 411.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7886135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).