N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C18H21N3O3S3 — CID 24654491

IUPACN-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCCOCCCNC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C18H21N3O3S3/c1-2-24-7-4-6-19-15(22)11-25-10-14-20-17(23)16-12(9-27-18(16)21-14)13-5-3-8-26-13/h3,5,8-9H,2,4,6-7,10-11H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyAKBQIVCDKPXWKQ-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.49
Rot. Bonds10

About N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 24654491) has the molecular formula C18H21N3O3S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID24654491
Molecular FormulaC18H21N3O3S3
Molecular Weight423.59 g/mol
Exact Mass423.07
IUPAC NameN-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCCOCCCNC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C18H21N3O3S3/c1-2-24-7-4-6-19-15(22)11-25-10-14-20-17(23)16-12(9-27-18(16)21-14)13-5-3-8-26-13/h3,5,8-9H,2,4,6-7,10-11H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyAKBQIVCDKPXWKQ-UHFFFAOYSA-N
XLogP3.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24659184
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 24654883
N-(3,4-dimethoxyphenyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24654465
N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenylacetamide
CID 24654386
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 30659426
2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide
CID 24654378
N-benzyl-N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24658759
N',N'-dimethyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetohydrazide
CID 9179495
N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 2604038
N-[2-(4-fluorophenyl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 26795947
N-(2-cyanoethyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7587928
2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24685154

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 24654491) is N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is CCOCCCNC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is AKBQIVCDKPXWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S3/c1-2-24-7-4-6-19-15(22)11-25-10-14-20-17(23)16-12(9-27-18(16)21-14)13-5-3-8-26-13/h3,5,8-9H,2,4,6-7,10-11H2,1H3,(H,19,22)(H,20,21,23).
What are the key properties of N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 423.59 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 24654491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).