ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C25H25N3O6S2 — CID 2956472

IUPACethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NNC(=O)C(C)Oc2ccc3c(c2)OCO3)sc(C)c1-c1ccccc1
InChIInChI=1S/C25H25N3O6S2/c1-4-31-24(30)21-20(16-8-6-5-7-9-16)15(3)36-23(21)26-25(35)28-27-22(29)14(2)34-17-10-11-18-19(12-17)33-13-32-18/h5-12,14H,4,13H2,1-3H3,(H,27,29)(H2,26,28,35)
InChIKeyJTZSEGZPYYCCFH-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.41
Rot. Bonds7

About ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 2956472) has the molecular formula C25H25N3O6S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID2956472
Molecular FormulaC25H25N3O6S2
Molecular Weight527.62 g/mol
Exact Mass527.12
IUPAC Nameethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NNC(=O)C(C)Oc2ccc3c(c2)OCO3)sc(C)c1-c1ccccc1
InChIInChI=1S/C25H25N3O6S2/c1-4-31-24(30)21-20(16-8-6-5-7-9-16)15(3)36-23(21)26-25(35)28-27-22(29)14(2)34-17-10-11-18-19(12-17)33-13-32-18/h5-12,14H,4,13H2,1-3H3,(H,27,29)(H2,26,28,35)
InChIKeyJTZSEGZPYYCCFH-UHFFFAOYSA-N
XLogP4.41
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[[(2R)-2-(3-methoxyphenoxy)propanoyl]amino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28822590
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
CID 40654746
ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4137197
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 1295778
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7905644
ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 2955766
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680351
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 2956472) is ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NNC(=O)C(C)Oc2ccc3c(c2)OCO3)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is JTZSEGZPYYCCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S2/c1-4-31-24(30)21-20(16-8-6-5-7-9-16)15(3)36-23(21)26-25(35)28-27-22(29)14(2)34-17-10-11-18-19(12-17)33-13-32-18/h5-12,14H,4,13H2,1-3H3,(H,27,29)(H2,26,28,35).
What are the key properties of ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2956472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).