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

C32H32N2O6S2 — CID 18911894

IUPACethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1
InChIInChI=1S/C32H32N2O6S2/c1-6-40-32(37)27-24(21-15-13-19(2)14-16-21)18-41-31(27)34-29(35)20(3)42-23-10-7-9-22(17-23)33-30(36)28-25(38-4)11-8-12-26(28)39-5/h7-18,20H,6H2,1-5H3,(H,33,36)(H,34,35)
InChIKeyRKIHRGCARXDATJ-UHFFFAOYSA-N
MW604.75 g/mol
LogP7.29
Rot. Bonds11

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

ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 18911894) has the molecular formula C32H32N2O6S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID18911894
Molecular FormulaC32H32N2O6S2
Molecular Weight604.75 g/mol
Exact Mass604.17
IUPAC Nameethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)c2c(OC)cccc2OC)c1
InChIInChI=1S/C32H32N2O6S2/c1-6-40-32(37)27-24(21-15-13-19(2)14-16-21)18-41-31(27)34-29(35)20(3)42-23-10-7-9-22(17-23)33-30(36)28-25(38-4)11-8-12-26(28)39-5/h7-18,20H,6H2,1-5H3,(H,33,36)(H,34,35)
InChIKeyRKIHRGCARXDATJ-UHFFFAOYSA-N
XLogP7.29
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 57.29
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-phenylthiophene-3-carboxylate
CID 18911896
ethyl 4-(4-methylphenyl)-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanoylamino]thiophene-3-carboxylate
CID 18910970
ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19317880
4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18897976
ethyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18910508
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19054406
ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18909320
ethyl 4-(4-methylphenyl)-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]thiophene-3-carboxylate
CID 18910640
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18910015
6-[[3-[1-[[3-methoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897841
ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910937
methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19321701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 18911894) is ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)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-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is RKIHRGCARXDATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6S2/c1-6-40-32(37)27-24(21-15-13-19(2)14-16-21)18-41-31(27)34-29(35)20(3)42-23-10-7-9-22(17-23)33-30(36)28-25(38-4)11-8-12-26(28)39-5/h7-18,20H,6H2,1-5H3,(H,33,36)(H,34,35).
What are the key properties of ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 604.75 g/mol, XLogP of 7.29, 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-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 18911894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).