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

C20H21N5O3S3 — CID 2058788

IUPAC2-[[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
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3nnc(CC)s3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C20H21N5O3S3/c1-3-16-23-24-19(31-16)22-15(26)11-30-20-21-14-9-10-29-17(14)18(27)25(20)12-5-7-13(8-6-12)28-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,22,24,26)
InChIKeyVRMPUEIOZSQTCO-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.42
Rot. Bonds8

About 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

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 (PubChem CID 2058788) has the molecular formula C20H21N5O3S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID2058788
Molecular FormulaC20H21N5O3S3
Molecular Weight475.62 g/mol
Exact Mass475.08
IUPAC Name2-[[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
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3nnc(CC)s3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C20H21N5O3S3/c1-3-16-23-24-19(31-16)22-15(26)11-30-20-21-14-9-10-29-17(14)18(27)25(20)12-5-7-13(8-6-12)28-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,22,24,26)
InChIKeyVRMPUEIOZSQTCO-UHFFFAOYSA-N
XLogP3.42
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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-naphthalen-1-ylacetamide
CID 2155341
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155251
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2052837
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-[2-(trifluoromethyl)phenyl]acetamide
CID 4181515
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 20902233
ethyl 2-[[2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3503946
N-(4-ethoxyphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430803
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

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-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-n2c(SCC(=O)Nc3nnc(CC)s3)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-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is VRMPUEIOZSQTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S3/c1-3-16-23-24-19(31-16)22-15(26)11-30-20-21-14-9-10-29-17(14)18(27)25(20)12-5-7-13(8-6-12)28-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,22,24,26).
What are the key properties of 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?
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 has a molecular weight of 475.62 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2058788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).