N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C17H13ClN4O2S2 — CID 35201013

IUPACN-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2ccsc2c1=O
InChIInChI=1S/C17H13ClN4O2S2/c1-2-22-16(24)15-13(5-6-25-15)21-17(22)26-9-14(23)20-11-4-3-10(8-19)12(18)7-11/h3-7H,2,9H2,1H3,(H,20,23)
InChIKeyUNJRLWDBQXRMJV-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.73
Rot. Bonds5

About N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 35201013) has the molecular formula C17H13ClN4O2S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID35201013
Molecular FormulaC17H13ClN4O2S2
Molecular Weight404.90 g/mol
Exact Mass404.02
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2ccsc2c1=O
InChIInChI=1S/C17H13ClN4O2S2/c1-2-22-16(24)15-13(5-6-25-15)21-17(22)26-9-14(23)20-11-4-3-10(8-19)12(18)7-11/h3-7H,2,9H2,1H3,(H,20,23)
InChIKeyUNJRLWDBQXRMJV-UHFFFAOYSA-N
XLogP3.73
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922344
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 46921684
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46921486
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35215193
N-(2,4-dimethylphenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198569
N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 35199228
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 35198091
N-(3-chloro-4-fluorophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46567878
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 46567853

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 35201013) is N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2ccsc2c1=O.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is UNJRLWDBQXRMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S2/c1-2-22-16(24)15-13(5-6-25-15)21-17(22)26-9-14(23)20-11-4-3-10(8-19)12(18)7-11/h3-7H,2,9H2,1H3,(H,20,23).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 404.90 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 35201013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).