N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C18H19ClN4O3S3 — CID 4008260

IUPACN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCc1cc2c(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)ncnc2s1
InChIInChI=1S/C18H19ClN4O3S3/c1-4-12-8-13-17(20-10-21-18(13)28-12)27-9-16(24)22-11-5-6-14(19)15(7-11)29(25,26)23(2)3/h5-8,10H,4,9H2,1-3H3,(H,22,24)
InChIKeyGTXPBOWVTOVHMR-UHFFFAOYSA-N
MW471.03 g/mol
LogP3.89
Rot. Bonds7

About N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 4008260) has the molecular formula C18H19ClN4O3S3 and a molecular weight of 471.03 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID4008260
Molecular FormulaC18H19ClN4O3S3
Molecular Weight471.03 g/mol
Exact Mass470.03
IUPAC NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCc1cc2c(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)ncnc2s1
InChIInChI=1S/C18H19ClN4O3S3/c1-4-12-8-13-17(20-10-21-18(13)28-12)27-9-16(24)22-11-5-6-14(19)15(7-11)29(25,26)23(2)3/h5-8,10H,4,9H2,1-3H3,(H,22,24)
InChIKeyGTXPBOWVTOVHMR-UHFFFAOYSA-N
XLogP3.89
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 8570360
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4650694
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8570411
1-(4-chlorophenyl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 696855
N-cyclopropyl-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 9265700
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 9451643
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]acetamide
CID 46693870
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 9440058
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4781437
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-quinazolin-4-ylsulfanylacetamide
CID 4187636
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methyltriazole-4-carboxamide
CID 100680707
2-(azepan-1-ium-1-yl)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
CID 7810608

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 4008260) is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CCc1cc2c(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)ncnc2s1.
What is the InChIKey of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is GTXPBOWVTOVHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S3/c1-4-12-8-13-17(20-10-21-18(13)28-12)27-9-16(24)22-11-5-6-14(19)15(7-11)29(25,26)23(2)3/h5-8,10H,4,9H2,1-3H3,(H,22,24).
What are the key properties of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 471.03 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 4008260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).