ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate

C31H30N2O6S2 — CID 18911896

IUPACethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1
InChIInChI=1S/C31H30N2O6S2/c1-5-39-31(36)26-23(20-11-7-6-8-12-20)18-40-30(26)33-28(34)19(2)41-22-14-9-13-21(17-22)32-29(35)27-24(37-3)15-10-16-25(27)38-4/h6-19H,5H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyUSSYDONDUQRTNC-UHFFFAOYSA-N
MW590.72 g/mol
LogP6.98
Rot. Bonds11

About ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 18911896) has the molecular formula C31H30N2O6S2 and a molecular weight of 590.72 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID18911896
Molecular FormulaC31H30N2O6S2
Molecular Weight590.72 g/mol
Exact Mass590.15
IUPAC Nameethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1
InChIInChI=1S/C31H30N2O6S2/c1-5-39-31(36)26-23(20-11-7-6-8-12-20)18-40-30(26)33-28(34)19(2)41-22-14-9-13-21(17-22)32-29(35)27-24(37-3)15-10-16-25(27)38-4/h6-19H,5H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyUSSYDONDUQRTNC-UHFFFAOYSA-N
XLogP6.98
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18911894
4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18897976
ethyl 4-(4-methylphenyl)-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanoylamino]thiophene-3-carboxylate
CID 18910970
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18910015
ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19317880
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911884
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19054406
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908737
6-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897910
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907863
2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate (CID 18911896) is ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1.
What is the InChIKey of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is USSYDONDUQRTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S2/c1-5-39-31(36)26-23(20-11-7-6-8-12-20)18-40-30(26)33-28(34)19(2)41-22-14-9-13-21(17-22)32-29(35)27-24(37-3)15-10-16-25(27)38-4/h6-19H,5H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 590.72 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 18911896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).