2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C21H25N3O4S2 — CID 2155332

IUPAC2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C21H25N3O4S2/c1-2-27-15-7-5-14(6-8-15)24-20(26)19-17(9-11-29-19)23-21(24)30-13-18(25)22-12-16-4-3-10-28-16/h5-8,16H,2-4,9-13H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyVHZQGSWRZPLMLT-MRXNPFEDSA-N
MW447.58 g/mol
LogP2.67
Rot. Bonds8

About 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 2155332) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID2155332
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C21H25N3O4S2/c1-2-27-15-7-5-14(6-8-15)24-20(26)19-17(9-11-29-19)23-21(24)30-13-18(25)22-12-16-4-3-10-28-16/h5-8,16H,2-4,9-13H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyVHZQGSWRZPLMLT-MRXNPFEDSA-N
XLogP2.67
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42428100
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2155387
2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7475382
2-[[(6S)-3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 42126899
N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3442212
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2155323
ethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3243148
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2155341
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4181515
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27558267
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4106593
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2058788

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 2155332) is 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is VHZQGSWRZPLMLT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-2-27-15-7-5-14(6-8-15)24-20(26)19-17(9-11-29-19)23-21(24)30-13-18(25)22-12-16-4-3-10-28-16/h5-8,16H,2-4,9-13H2,1H3,(H,22,25)/t16-/m1/s1.
What are the key properties of 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 447.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 2155332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).