methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H25NO4S2 — CID 19471604

IUPACmethyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(COc3cc(C)ccc3C)cs2)sc2c1CCCC2
InChIInChI=1S/C24H25NO4S2/c1-14-8-9-15(2)18(10-14)29-12-16-11-20(30-13-16)22(26)25-23-21(24(27)28-3)17-6-4-5-7-19(17)31-23/h8-11,13H,4-7,12H2,1-3H3,(H,25,26)
InChIKeyBQOASYFHUVJYLB-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.92
Rot. Bonds6

About methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19471604) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19471604
Molecular FormulaC24H25NO4S2
Molecular Weight455.60 g/mol
Exact Mass455.12
IUPAC Namemethyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(COc3cc(C)ccc3C)cs2)sc2c1CCCC2
InChIInChI=1S/C24H25NO4S2/c1-14-8-9-15(2)18(10-14)29-12-16-11-20(30-13-16)22(26)25-23-21(24(27)28-3)17-6-4-5-7-19(17)31-23/h8-11,13H,4-7,12H2,1-3H3,(H,25,26)
InChIKeyBQOASYFHUVJYLB-UHFFFAOYSA-N
XLogP5.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-[(2-chloro-5-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19488799
methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19498731
4-[(2,5-dimethylphenoxy)methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 19471659
ethyl 2-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19452656
methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54783511
methyl 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 54783598
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860284
methyl 2-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19494802
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
4-[(2,5-dimethylphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 19471645
4-[(2,5-dimethylphenoxy)methyl]-N-[4-(pyridin-4-ylmethyl)phenyl]thiophene-2-carboxamide
CID 19471754

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19471604) is methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(COc3cc(C)ccc3C)cs2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BQOASYFHUVJYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-14-8-9-15(2)18(10-14)29-12-16-11-20(30-13-16)22(26)25-23-21(24(27)28-3)17-6-4-5-7-19(17)31-23/h8-11,13H,4-7,12H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19471604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).