(2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C20H25N3O3S2 — CID 2572405

IUPAC(2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2scc(C3CC3)c2c1=O
InChIInChI=1S/C20H25N3O3S2/c1-3-8-23-19(25)16-15(13-6-7-13)11-27-18(16)22-20(23)28-12(2)17(24)21-10-14-5-4-9-26-14/h3,11-14H,1,4-10H2,2H3,(H,21,24)/t12-,14+/m1/s1
InChIKeySUULNUGGCTXLRN-OCCSQVGLSA-N
MW419.57 g/mol
LogP3.30
Rot. Bonds8

About (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide

(2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 2572405) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID2572405
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name(2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2scc(C3CC3)c2c1=O
InChIInChI=1S/C20H25N3O3S2/c1-3-8-23-19(25)16-15(13-6-7-13)11-27-18(16)22-20(23)28-12(2)17(24)21-10-14-5-4-9-26-14/h3,11-14H,1,4-10H2,2H3,(H,21,24)/t12-,14+/m1/s1
InChIKeySUULNUGGCTXLRN-OCCSQVGLSA-N
XLogP3.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide with MolForge

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Related Compounds

(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
(2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 30826271
N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide
CID 17466713
(2S)-N-[[(2S)-oxolan-2-yl]methyl]-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
CID 25439661
2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3565261
(2S)-N-ethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8601104
N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51234622
2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 16520157
2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 44640440
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 17463382
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930270
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930269

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 2572405) is (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide is C=CCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2scc(C3CC3)c2c1=O.
What is the InChIKey of (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is SUULNUGGCTXLRN-OCCSQVGLSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-3-8-23-19(25)16-15(13-6-7-13)11-27-18(16)22-20(23)28-12(2)17(24)21-10-14-5-4-9-26-14/h3,11-14H,1,4-10H2,2H3,(H,21,24)/t12-,14+/m1/s1.
What are the key properties of (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
(2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 419.57 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 2572405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).