methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H22N2O5S2 — CID 16550364

IUPACmethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)sc(C)c1C
InChIInChI=1S/C21H22N2O5S2/c1-11-12(2)30-20(18(11)21(25)28-5)23-17(24)9-14-10-29-19(22-14)13-6-7-15(26-3)16(8-13)27-4/h6-8,10H,9H2,1-5H3,(H,23,24)
InChIKeyDFWKRWNSZGEYCP-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.47
Rot. Bonds7

About methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 16550364) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID16550364
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Namemethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)sc(C)c1C
InChIInChI=1S/C21H22N2O5S2/c1-11-12(2)30-20(18(11)21(25)28-5)23-17(24)9-14-10-29-19(22-14)13-6-7-15(26-3)16(8-13)27-4/h6-8,10H,9H2,1-5H3,(H,23,24)
InChIKeyDFWKRWNSZGEYCP-UHFFFAOYSA-N
XLogP4.47
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 8001192
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7900431
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methyl-2-pyridinyl)acetamide
CID 55450669
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 4823194
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 4823927
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-hydroxycyclohexyl)acetamide
CID 78767639
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 46674241
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
CID 51180014
N-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 24505903
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 46807153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 16550364) is methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DFWKRWNSZGEYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-11-12(2)30-20(18(11)21(25)28-5)23-17(24)9-14-10-29-19(22-14)13-6-7-15(26-3)16(8-13)27-4/h6-8,10H,9H2,1-5H3,(H,23,24).
What are the key properties of methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 16550364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).