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

C23H23NO4S2 — CID 19498731

IUPACmethyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(COc3ccccc3C)cs2)sc2c1CCCC2
InChIInChI=1S/C23H23NO4S2/c1-14-7-3-5-9-17(14)28-12-15-11-19(29-13-15)21(25)24-22-20(23(26)27-2)16-8-4-6-10-18(16)30-22/h3,5,7,9,11,13H,4,6,8,10,12H2,1-2H3,(H,24,25)
InChIKeyJTUCBVKQZMYPIR-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.61
Rot. Bonds6

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

methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19498731) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19498731
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Namemethyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(COc3ccccc3C)cs2)sc2c1CCCC2
InChIInChI=1S/C23H23NO4S2/c1-14-7-3-5-9-17(14)28-12-15-11-19(29-13-15)21(25)24-22-20(23(26)27-2)16-8-4-6-10-18(16)30-22/h3,5,7,9,11,13H,4,6,8,10,12H2,1-2H3,(H,24,25)
InChIKeyJTUCBVKQZMYPIR-UHFFFAOYSA-N
XLogP5.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(2-methylphenoxy)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-[(2,5-dimethylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19471604
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-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-[2-(2-methylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931539
methyl 2-[2-(2-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931887
N-(2-ethylphenyl)-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19498796
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
methyl 2-[[4-[(2,4-difluorophenoxy)methyl]thiophene-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19469703
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1002758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19498731) is methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc(COc3ccccc3C)cs2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JTUCBVKQZMYPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-14-7-3-5-9-17(14)28-12-15-11-19(29-13-15)21(25)24-22-20(23(26)27-2)16-8-4-6-10-18(16)30-22/h3,5,7,9,11,13H,4,6,8,10,12H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 5.61, 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-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19498731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).