ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate

C29H25NO6S — CID 4111420

IUPACethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc(Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C29H25NO6S/c1-3-33-29(32)26-18(2)25(16-19-9-14-23-24(15-19)35-17-34-23)37-28(26)30-27(31)20-10-12-22(13-11-20)36-21-7-5-4-6-8-21/h4-15H,3,16-17H2,1-2H3,(H,30,31)
InChIKeyRQFBCDVEPWYEMD-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.60
Rot. Bonds8

About ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 4111420) has the molecular formula C29H25NO6S and a molecular weight of 515.59 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID4111420
Molecular FormulaC29H25NO6S
Molecular Weight515.59 g/mol
Exact Mass515.14
IUPAC Nameethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc(Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C29H25NO6S/c1-3-33-29(32)26-18(2)25(16-19-9-14-23-24(15-19)35-17-34-23)37-28(26)30-27(31)20-10-12-22(13-11-20)36-21-7-5-4-6-8-21/h4-15H,3,16-17H2,1-2H3,(H,30,31)
InChIKeyRQFBCDVEPWYEMD-UHFFFAOYSA-N
XLogP6.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 4583149
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2332752
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 5002057
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 3269124
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3287713
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 2354115
4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide
CID 4227788
ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2425174
ethyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4-(1,3-benzodioxol-5-ylmethyl)-5-methylthiophene-3-carboxylate
CID 3373413
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate (CID 4111420) is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc(Cc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is RQFBCDVEPWYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO6S/c1-3-33-29(32)26-18(2)25(16-19-9-14-23-24(15-19)35-17-34-23)37-28(26)30-27(31)20-10-12-22(13-11-20)36-21-7-5-4-6-8-21/h4-15H,3,16-17H2,1-2H3,(H,30,31).
What are the key properties of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4111420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).