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

C21H21N3O4S2 — CID 2155331

IUPAC2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C21H21N3O4S2/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/h3-8,10H,2,9,11-13H2,1H3,(H,22,25)
InChIKeyYBNLYNDDXYWYFE-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.28
Rot. Bonds8

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

2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 2155331) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID2155331
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C21H21N3O4S2/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/h3-8,10H,2,9,11-13H2,1H3,(H,22,25)
InChIKeyYBNLYNDDXYWYFE-UHFFFAOYSA-N
XLogP3.28
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-Furylmethyl)-2-[(2-methoxyphenyl)imino]-1,3-thiazolan-4-one
CID 327073
2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 662341
2-[3-(4-ethoxyphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]-N-(2-furylmethyl)acet amide
CID 1071174
2-{[5,6-dimethyl-3-(4-methylphenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]thio}-N-(2-furylmethyl)acetamide
CID 1292507
4-amino-3-(4-ethoxyphenyl)-N-(2-furylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 1301315
N-(furan-2-ylmethyl)-2-{[3-(4-methoxyphenyl)-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 2009461
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2052854
2-((3-(4-bromophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 2052891
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3238900
6-(2-furylmethyl)-3-(2-methoxyphenyl)-5-(methylthio)-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
CID 3241824
Ethyl {[3-(2-furylmethyl)-7-oxo-6-phenyl-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetate
CID 3242719
Ethyl {[6-(4-fluorophenyl)-3-(2-furylmethyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetate
CID 3245165

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-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 2155331) is 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)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-(furan-2-ylmethyl)acetamide?
The InChIKey is YBNLYNDDXYWYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/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/h3-8,10H,2,9,11-13H2,1H3,(H,22,25).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 443.55 g/mol, XLogP of 3.28, 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2155331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).