N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C18H16ClN3O3S2 — CID 42324353

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)Nc3cc4c(cc3Cl)OCCO4)c2c1C
InChIInChI=1S/C18H16ClN3O3S2/c1-9-10(2)27-18-16(9)17(20-8-21-18)26-7-15(23)22-12-6-14-13(5-11(12)19)24-3-4-25-14/h5-6,8H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyJCFOMDUJOFDLNA-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.46
Rot. Bonds4

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 42324353) has the molecular formula C18H16ClN3O3S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID42324353
Molecular FormulaC18H16ClN3O3S2
Molecular Weight421.93 g/mol
Exact Mass421.03
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)Nc3cc4c(cc3Cl)OCCO4)c2c1C
InChIInChI=1S/C18H16ClN3O3S2/c1-9-10(2)27-18-16(9)17(20-8-21-18)26-7-15(23)22-12-6-14-13(5-11(12)19)24-3-4-25-14/h5-6,8H,3-4,7H2,1-2H3,(H,22,23)
InChIKeyJCFOMDUJOFDLNA-UHFFFAOYSA-N
XLogP4.46
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144559
N-(2,6-dichloro-3-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7887525
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
N-(3-chloro-4-fluorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1190239
N-(3-chloro-4-cyanophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 26683051
N-(2,6-dimethylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144552
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 134027255
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 3137192
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 8577801
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4650694
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2524347
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 42324353) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is Cc1sc2ncnc(SCC(=O)Nc3cc4c(cc3Cl)OCCO4)c2c1C.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is JCFOMDUJOFDLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S2/c1-9-10(2)27-18-16(9)17(20-8-21-18)26-7-15(23)22-12-6-14-13(5-11(12)19)24-3-4-25-14/h5-6,8H,3-4,7H2,1-2H3,(H,22,23).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 421.93 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 42324353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).