N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

C21H17N3O3S2 — CID 41194474

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C21H17N3O3S2/c25-18(23-15-7-8-27-16-5-2-1-4-13(15)16)10-24-12-22-20-19(21(24)26)14(11-29-20)17-6-3-9-28-17/h1-6,9,11-12,15H,7-8,10H2,(H,23,25)/t15-/m0/s1
InChIKeyYNVKKAMCASHOPD-HNNXBMFYSA-N
MW423.52 g/mol
LogP3.83
Rot. Bonds4

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 41194474) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID41194474
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C21H17N3O3S2/c25-18(23-15-7-8-27-16-5-2-1-4-13(15)16)10-24-12-22-20-19(21(24)26)14(11-29-20)17-6-3-9-28-17/h1-6,9,11-12,15H,7-8,10H2,(H,23,25)/t15-/m0/s1
InChIKeyYNVKKAMCASHOPD-HNNXBMFYSA-N
XLogP3.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 40820842
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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 41194474) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N[C@H]1CCOc2ccccc21.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is YNVKKAMCASHOPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c25-18(23-15-7-8-27-16-5-2-1-4-13(15)16)10-24-12-22-20-19(21(24)26)14(11-29-20)17-6-3-9-28-17/h1-6,9,11-12,15H,7-8,10H2,(H,23,25)/t15-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 423.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 41194474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).