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

C17H16ClN3O2S2 — CID 7250379

IUPACN-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1sc2nc(CSCC(=O)Nc3cccc(Cl)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16ClN3O2S2/c1-9-10(2)25-17-15(9)16(23)20-13(21-17)7-24-8-14(22)19-12-5-3-4-11(18)6-12/h3-6H,7-8H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyJQVBTRAYNSRZCF-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.13
Rot. Bonds5

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

N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 7250379) has the molecular formula C17H16ClN3O2S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID7250379
Molecular FormulaC17H16ClN3O2S2
Molecular Weight393.92 g/mol
Exact Mass393.04
IUPAC NameN-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1sc2nc(CSCC(=O)Nc3cccc(Cl)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16ClN3O2S2/c1-9-10(2)25-17-15(9)16(23)20-13(21-17)7-24-8-14(22)19-12-5-3-4-11(18)6-12/h3-6H,7-8H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyJQVBTRAYNSRZCF-UHFFFAOYSA-N
XLogP4.13
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 45491987
N-(2-chloro-3-pyridinyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250157
N-[4-(dimethylamino)phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7588684
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2505388
N-(2-acetylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7247183
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-propylacetamide
CID 7250211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 45495654
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 7588569
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8928861
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7247179
N-(3-hydroxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783159
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 2520591

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 7250379) is N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is Cc1sc2nc(CSCC(=O)Nc3cccc(Cl)c3)[nH]c(=O)c2c1C.
What is the InChIKey of N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is JQVBTRAYNSRZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S2/c1-9-10(2)25-17-15(9)16(23)20-13(21-17)7-24-8-14(22)19-12-5-3-4-11(18)6-12/h3-6H,7-8H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 393.92 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 7250379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).