ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H28N2O4S2 — CID 134064535

IUPACethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSCCN2CCOCC2)sc2c1CCCC2
InChIInChI=1S/C19H28N2O4S2/c1-2-25-19(23)17-14-5-3-4-6-15(14)27-18(17)20-16(22)13-26-12-9-21-7-10-24-11-8-21/h2-13H2,1H3,(H,20,22)
InChIKeyXFVVVRPTZSGLPQ-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.81
Rot. Bonds8

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

ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 134064535) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID134064535
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC Nameethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSCCN2CCOCC2)sc2c1CCCC2
InChIInChI=1S/C19H28N2O4S2/c1-2-25-19(23)17-14-5-3-4-6-15(14)27-18(17)20-16(22)13-26-12-9-21-7-10-24-11-8-21/h2-13H2,1H3,(H,20,22)
InChIKeyXFVVVRPTZSGLPQ-UHFFFAOYSA-N
XLogP2.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 20907521
ethyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653754
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126120035
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 6-methyl-2-[[2-(3-morpholin-4-ylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4990426
ethyl 2-[[2-(butan-2-ylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792197
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 134064535) is ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSCCN2CCOCC2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XFVVVRPTZSGLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c1-2-25-19(23)17-14-5-3-4-6-15(14)27-18(17)20-16(22)13-26-12-9-21-7-10-24-11-8-21/h2-13H2,1H3,(H,20,22).
What are the key properties of ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 412.58 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-morpholin-4-ylethylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 134064535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).