N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C18H17Cl2N3O2S2 — CID 46922344

IUPACN-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2ccsc2c1=O
InChIInChI=1S/C18H17Cl2N3O2S2/c1-10(2)8-23-17(25)16-14(5-6-26-16)22-18(23)27-9-15(24)21-11-3-4-12(19)13(20)7-11/h3-7,10H,8-9H2,1-2H3,(H,21,24)
InChIKeyIWNJJHOTRAUZKQ-UHFFFAOYSA-N
MW442.39 g/mol
LogP5.15
Rot. Bonds6

About N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46922344) has the molecular formula C18H17Cl2N3O2S2 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46922344
Molecular FormulaC18H17Cl2N3O2S2
Molecular Weight442.39 g/mol
Exact Mass441.01
IUPAC NameN-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2ccsc2c1=O
InChIInChI=1S/C18H17Cl2N3O2S2/c1-10(2)8-23-17(25)16-14(5-6-26-16)22-18(23)27-9-15(24)21-11-3-4-12(19)13(20)7-11/h3-7,10H,8-9H2,1-2H3,(H,21,24)
InChIKeyIWNJJHOTRAUZKQ-UHFFFAOYSA-N
XLogP5.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922341
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 46921684
N-(3,5-dimethoxyphenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922298
2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46922284
N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35201013
N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855
N-(2-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922256
N-(2,5-dimethoxyphenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922269
N-(3-fluoro-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922012
N-(3,5-difluorophenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922053
N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870
N-(3,5-dichlorophenyl)-2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921910

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46922344) is N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2ccsc2c1=O.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is IWNJJHOTRAUZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S2/c1-10(2)8-23-17(25)16-14(5-6-26-16)22-18(23)27-9-15(24)21-11-3-4-12(19)13(20)7-11/h3-7,10H,8-9H2,1-2H3,(H,21,24).
What are the key properties of N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 442.39 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46922344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).