ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate

C31H43N5O7S — CID 68666749

IUPACethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2c(NC(=O)NC(C)C)sc3ccccc23)CCC1N1CCCC(CC(N)=O)(C(=O)OCC)C1
InChIInChI=1S/C31H43N5O7S/c1-5-42-28(39)21-17-35(15-12-22(21)36-14-9-13-31(18-36,16-24(32)37)29(40)43-6-2)27(38)25-20-10-7-8-11-23(20)44-26(25)34-30(41)33-19(3)4/h7-8,10-11,19,21-22H,5-6,9,12-18H2,1-4H3,(H2,32,37)(H2,33,34,41)
InChIKeyFKNCJNGZZPMAON-UHFFFAOYSA-N
MW629.78 g/mol
LogP3.35
Rot. Bonds10

About ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate

ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate (PubChem CID 68666749) has the molecular formula C31H43N5O7S and a molecular weight of 629.78 g/mol. Its IUPAC name is ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate
PubChem CID68666749
Molecular FormulaC31H43N5O7S
Molecular Weight629.78 g/mol
Exact Mass629.29
IUPAC Nameethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2c(NC(=O)NC(C)C)sc3ccccc23)CCC1N1CCCC(CC(N)=O)(C(=O)OCC)C1
InChIInChI=1S/C31H43N5O7S/c1-5-42-28(39)21-17-35(15-12-22(21)36-14-9-13-31(18-36,16-24(32)37)29(40)43-6-2)27(38)25-20-10-7-8-11-23(20)44-26(25)34-30(41)33-19(3)4/h7-8,10-11,19,21-22H,5-6,9,12-18H2,1-4H3,(H2,32,37)(H2,33,34,41)
InChIKeyFKNCJNGZZPMAON-UHFFFAOYSA-N
XLogP3.35
TPSA160.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.78
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 68666489
[3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 59373310
1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 59373556
3-amino-1-[1-[2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 143727208
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 24957449
3,3-dimethyl-9-[1-[2-(methylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]-2-oxa-9-azaspiro[4.5]decan-1-one;molecular hydrogen
CID 177055059
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 42379039
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone;hydrochloride
CID 163334626
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
1-ethyl-3-[3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
CID 59312056

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate (CID 68666749) is ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CN(C(=O)c2c(NC(=O)NC(C)C)sc3ccccc23)CCC1N1CCCC(CC(N)=O)(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate?
The InChIKey is FKNCJNGZZPMAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O7S/c1-5-42-28(39)21-17-35(15-12-22(21)36-14-9-13-31(18-36,16-24(32)37)29(40)43-6-2)27(38)25-20-10-7-8-11-23(20)44-26(25)34-30(41)33-19(3)4/h7-8,10-11,19,21-22H,5-6,9,12-18H2,1-4H3,(H2,32,37)(H2,33,34,41).
What are the key properties of ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate?
ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate has a molecular weight of 629.78 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-2-oxoethyl)-1-[3-ethoxycarbonyl-1-[2-(propan-2-ylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 68666749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).