N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide

C21H22ClN3O2S — CID 3960695

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide
SMILESCc1cc(C)c(NC(=O)COc2ncnc3sc4c(c23)CCC(C)C4)c(Cl)c1
InChIInChI=1S/C21H22ClN3O2S/c1-11-4-5-14-16(8-11)28-21-18(14)20(23-10-24-21)27-9-17(26)25-19-13(3)6-12(2)7-15(19)22/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,25,26)
InChIKeyYJJQKYAQRVRCKY-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.10
Rot. Bonds4

About N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide

N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide (PubChem CID 3960695) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide
PubChem CID3960695
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide
SMILESCc1cc(C)c(NC(=O)COc2ncnc3sc4c(c23)CCC(C)C4)c(Cl)c1
InChIInChI=1S/C21H22ClN3O2S/c1-11-4-5-14-16(8-11)28-21-18(14)20(23-10-24-21)27-9-17(26)25-19-13(3)6-12(2)7-15(19)22/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,25,26)
InChIKeyYJJQKYAQRVRCKY-UHFFFAOYSA-N
XLogP5.10
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetate
CID 2484097
1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
CID 2484105
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7831232
1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone
CID 2428317
N-(3-chloro-4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2365209
N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 7907556
N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 5108143
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2484064
2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethylidene]amino]oxy-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 129449231
N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 2451923
N-(2-ethyl-6-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776044
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776102

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide (CID 3960695) is N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide is Cc1cc(C)c(NC(=O)COc2ncnc3sc4c(c23)CCC(C)C4)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide?
The InChIKey is YJJQKYAQRVRCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-11-4-5-14-16(8-11)28-21-18(14)20(23-10-24-21)27-9-17(26)25-19-13(3)6-12(2)7-15(19)22/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,25,26).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide?
N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide has a molecular weight of 415.95 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide is sourced from PubChem (CID 3960695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).