methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C26H27NO4S — CID 19227846

IUPACmethyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1c(C)cccc1C
InChIInChI=1S/C26H27NO4S/c1-16-7-6-8-17(2)24(16)31-14-22(28)27-25-23(26(29)30-3)21(15-32-25)20-12-11-18-9-4-5-10-19(18)13-20/h6-8,11-13,15H,4-5,9-10,14H2,1-3H3,(H,27,28)
InChIKeyHUIMMEYLASPBQW-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.71
Rot. Bonds6

About methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19227846) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
PubChem CID19227846
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Namemethyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1c(C)cccc1C
InChIInChI=1S/C26H27NO4S/c1-16-7-6-8-17(2)24(16)31-14-22(28)27-25-23(26(29)30-3)21(15-32-25)20-12-11-18-9-4-5-10-19(18)13-20/h6-8,11-13,15H,4-5,9-10,14H2,1-3H3,(H,27,28)
InChIKeyHUIMMEYLASPBQW-UHFFFAOYSA-N
XLogP5.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227739
methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227730
methyl 2-[[2-(3-chlorophenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227757
methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227700
methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227803
methyl 2-(3-chloropropanoylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226380
methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228757
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693540
2-[(2-methoxyacetyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid
CID 28861260
methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226548
methyl 2-[4-(4-ethylphenoxy)butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228201
methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19229497

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19227846) is methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1c(C)cccc1C.
What is the InChIKey of methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The InChIKey is HUIMMEYLASPBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-16-7-6-8-17(2)24(16)31-14-22(28)27-25-23(26(29)30-3)21(15-32-25)20-12-11-18-9-4-5-10-19(18)13-20/h6-8,11-13,15H,4-5,9-10,14H2,1-3H3,(H,27,28).
What are the key properties of methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19227846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).