methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate

C27H32N2O5S — CID 146861350

IUPACmethyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCN(C(=O)Cn1c(C(=O)CC2CCC(C(=O)OC)CC2)cc2sccc21)c1cccc(OC)c1
InChIInChI=1S/C27H32N2O5S/c1-4-28(20-6-5-7-21(15-20)33-2)26(31)17-29-22-12-13-35-25(22)16-23(29)24(30)14-18-8-10-19(11-9-18)27(32)34-3/h5-7,12-13,15-16,18-19H,4,8-11,14,17H2,1-3H3
InChIKeySKSBLKIOVUQDRE-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.32
Rot. Bonds9

About methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate

methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 146861350) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID146861350
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Namemethyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCCN(C(=O)Cn1c(C(=O)CC2CCC(C(=O)OC)CC2)cc2sccc21)c1cccc(OC)c1
InChIInChI=1S/C27H32N2O5S/c1-4-28(20-6-5-7-21(15-20)33-2)26(31)17-29-22-12-13-35-25(22)16-23(29)24(30)14-18-8-10-19(11-9-18)27(32)34-3/h5-7,12-13,15-16,18-19H,4,8-11,14,17H2,1-3H3
InChIKeySKSBLKIOVUQDRE-UHFFFAOYSA-N
XLogP5.32
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate
CID 146724396
4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 147752050
2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 149114226
methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate
CID 157362536
6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 147086465
4-[2-(N,3-diethylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 151158966
4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 163434733
N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid
CID 145220187
4-[[4-[2-(N-ethyl-4-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146521302
4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid
CID 146521305
6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid
CID 158646042
ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438924

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 146861350) is methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate is CCN(C(=O)Cn1c(C(=O)CC2CCC(C(=O)OC)CC2)cc2sccc21)c1cccc(OC)c1.
What is the InChIKey of methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is SKSBLKIOVUQDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-4-28(20-6-5-7-21(15-20)33-2)26(31)17-29-22-12-13-35-25(22)16-23(29)24(30)14-18-8-10-19(11-9-18)27(32)34-3/h5-7,12-13,15-16,18-19H,4,8-11,14,17H2,1-3H3.
What are the key properties of methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146861350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).