ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H33N3O4S — CID 20907521

IUPACethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCC(CN3CCOCC3)CC2)sc2c1CCCC2
InChIInChI=1S/C22H33N3O4S/c1-2-29-21(26)19-17-5-3-4-6-18(17)30-20(19)23-22(27)25-9-7-16(8-10-25)15-24-11-13-28-14-12-24/h16H,2-15H2,1H3,(H,23,27)
InChIKeyYJJIALAVKMRGTN-UHFFFAOYSA-N
MW435.59 g/mol
LogP3.38
Rot. Bonds5

About ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 20907521) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID20907521
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Nameethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)N2CCC(CN3CCOCC3)CC2)sc2c1CCCC2
InChIInChI=1S/C22H33N3O4S/c1-2-29-21(26)19-17-5-3-4-6-18(17)30-20(19)23-22(27)25-9-7-16(8-10-25)15-24-11-13-28-14-12-24/h16H,2-15H2,1H3,(H,23,27)
InChIKeyYJJIALAVKMRGTN-UHFFFAOYSA-N
XLogP3.38
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134064535
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
ethyl 6-acetyl-2-(morpholine-4-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10317711
ethyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653754
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4920872
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 20907521) is ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N2CCC(CN3CCOCC3)CC2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YJJIALAVKMRGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-2-29-21(26)19-17-5-3-4-6-18(17)30-20(19)23-22(27)25-9-7-16(8-10-25)15-24-11-13-28-14-12-24/h16H,2-15H2,1H3,(H,23,27).
What are the key properties of ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 435.59 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 20907521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).