2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate

C64H71N7O14S3 — CID 159818975

IUPAC2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate
SMILESC.CCc1c(C(=O)C(N)=O)c2c(OC)csc2n1Cc1ccccc1.CCc1c(C(=O)C(N)=O)c2c(OCC(=O)N[C@H](C(=O)OC)[C@@H](C)CC)csc2n1Cc1ccccc1.CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)csc2n1Cc1ccccc1
InChIInChI=1S/C26H31N3O6S.C19H18N2O5S.C18H18N2O3S.CH4/c1-5-15(3)22(26(33)34-4)28-19(30)13-35-18-14-36-25-21(18)20(23(31)24(27)32)17(6-2)29(25)12-16-10-8-7-9-11-16;1-2-12-15(17(24)18(20)25)16-13(26-9-14(22)23)10-27-19(16)21(12)8-11-6-4-3-5-7-11;1-3-12-14(16(21)17(19)22)15-13(23-2)10-24-18(15)20(12)9-11-7-5-4-6-8-11;/h7-11,14-15,22H,5-6,12-13H2,1-4H3,(H2,27,32)(H,28,30);3-7,10H,2,8-9H2,1H3,(H2,20,25)(H,22,23);4-8,10H,3,9H2,1-2H3,(H2,19,22);1H4/t15-,22-;;;/m0.../s1
InChIKeyNLZGDUFBLGWINT-MGVJOQOHSA-N
MW1258.51 g/mol
LogP9.14
Rot. Bonds26

About 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate

2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate (PubChem CID 159818975) has the molecular formula C64H71N7O14S3 and a molecular weight of 1258.51 g/mol. Its IUPAC name is 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Name2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate
PubChem CID159818975
Molecular FormulaC64H71N7O14S3
Molecular Weight1258.51 g/mol
Exact Mass1257.42
IUPAC Name2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate
SMILESC.CCc1c(C(=O)C(N)=O)c2c(OC)csc2n1Cc1ccccc1.CCc1c(C(=O)C(N)=O)c2c(OCC(=O)N[C@H](C(=O)OC)[C@@H](C)CC)csc2n1Cc1ccccc1.CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)csc2n1Cc1ccccc1
InChIInChI=1S/C26H31N3O6S.C19H18N2O5S.C18H18N2O3S.CH4/c1-5-15(3)22(26(33)34-4)28-19(30)13-35-18-14-36-25-21(18)20(23(31)24(27)32)17(6-2)29(25)12-16-10-8-7-9-11-16;1-2-12-15(17(24)18(20)25)16-13(26-9-14(22)23)10-27-19(16)21(12)8-11-6-4-3-5-7-11;1-3-12-14(16(21)17(19)22)15-13(23-2)10-24-18(15)20(12)9-11-7-5-4-6-8-11;/h7-11,14-15,22H,5-6,12-13H2,1-4H3,(H2,27,32)(H,28,30);3-7,10H,2,8-9H2,1H3,(H2,20,25)(H,22,23);4-8,10H,3,9H2,1-2H3,(H2,19,22);1H4/t15-,22-;;;/m0.../s1
InChIKeyNLZGDUFBLGWINT-MGVJOQOHSA-N
XLogP9.14
TPSA315.66 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.51
LogP ≤ 59.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
CID 18008135
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279
2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
CID 174596485
methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 159717028
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989
methyl (2S,3S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate
CID 9289081
methyl (2R)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 113257879
methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate
CID 112791594
2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid
CID 172923558
3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid
CID 10788995

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate?
The IUPAC name of 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate (CID 159818975) is 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate?
The canonical SMILES for 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate is C.CCc1c(C(=O)C(N)=O)c2c(OC)csc2n1Cc1ccccc1.CCc1c(C(=O)C(N)=O)c2c(OCC(=O)N[C@H](C(=O)OC)[C@@H](C)CC)csc2n1Cc1ccccc1.CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)csc2n1Cc1ccccc1.
What is the InChIKey of 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate?
The InChIKey is NLZGDUFBLGWINT-MGVJOQOHSA-N. The full InChI is InChI=1S/C26H31N3O6S.C19H18N2O5S.C18H18N2O3S.CH4/c1-5-15(3)22(26(33)34-4)28-19(30)13-35-18-14-36-25-21(18)20(23(31)24(27)32)17(6-2)29(25)12-16-10-8-7-9-11-16;1-2-12-15(17(24)18(20)25)16-13(26-9-14(22)23)10-27-19(16)21(12)8-11-6-4-3-5-7-11;1-3-12-14(16(21)17(19)22)15-13(23-2)10-24-18(15)20(12)9-11-7-5-4-6-8-11;/h7-11,14-15,22H,5-6,12-13H2,1-4H3,(H2,27,32)(H,28,30);3-7,10H,2,8-9H2,1H3,(H2,20,25)(H,22,23);4-8,10H,3,9H2,1-2H3,(H2,19,22);1H4/t15-,22-;;;/m0.../s1.
What are the key properties of 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate?
2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate has a molecular weight of 1258.51 g/mol, XLogP of 9.14, 26 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 159818975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).