N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C17H15Cl2N3O2S2 — CID 2516821

IUPACN-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1sc2nc(CSCC(=O)Nc3c(Cl)cccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C17H15Cl2N3O2S2/c1-8-9(2)26-17-14(8)16(24)20-12(21-17)6-25-7-13(23)22-15-10(18)4-3-5-11(15)19/h3-5H,6-7H2,1-2H3,(H,22,23)(H,20,21,24)
InChIKeyDUQUYPDUZVDSLJ-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.78
Rot. Bonds5

About N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 2516821) has the molecular formula C17H15Cl2N3O2S2 and a molecular weight of 428.37 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID2516821
Molecular FormulaC17H15Cl2N3O2S2
Molecular Weight428.37 g/mol
Exact Mass427.00
IUPAC NameN-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1sc2nc(CSCC(=O)Nc3c(Cl)cccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C17H15Cl2N3O2S2/c1-8-9(2)26-17-14(8)16(24)20-12(21-17)6-25-7-13(23)22-15-10(18)4-3-5-11(15)19/h3-5H,6-7H2,1-2H3,(H,22,23)(H,20,21,24)
InChIKeyDUQUYPDUZVDSLJ-UHFFFAOYSA-N
XLogP4.78
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 2516821) is N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is Cc1sc2nc(CSCC(=O)Nc3c(Cl)cccc3Cl)[nH]c(=O)c2c1C.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is DUQUYPDUZVDSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S2/c1-8-9(2)26-17-14(8)16(24)20-12(21-17)6-25-7-13(23)22-15-10(18)4-3-5-11(15)19/h3-5H,6-7H2,1-2H3,(H,22,23)(H,20,21,24).
What are the key properties of N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 428.37 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 2516821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).