methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H24N2O4S — CID 1186776

IUPACmethyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc2c1CCCC2
InChIInChI=1S/C17H24N2O4S/c1-22-17(21)15-12-4-2-3-5-13(12)24-16(15)18-14(20)6-7-19-8-10-23-11-9-19/h2-11H2,1H3,(H,18,20)
InChIKeyLEPFOTNRUNHCDO-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1186776) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1186776
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Namemethyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc2c1CCCC2
InChIInChI=1S/C17H24N2O4S/c1-22-17(21)15-12-4-2-3-5-13(12)24-16(15)18-14(20)6-7-19-8-10-23-11-9-19/h2-11H2,1H3,(H,18,20)
InChIKeyLEPFOTNRUNHCDO-UHFFFAOYSA-N
XLogP2.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Ethyl 4,5-dimethyl-2-[(piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 691671
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester
CID 736267
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(2-morpholinoacetamido)-, ethyl ester
CID 44008
Ethyl 2-((2-chloroacetyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 689542
Ethyl 2-[(4-morpholinylacetyl)amino]-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1208310
Ethyl 2-(adamantane-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2846758
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
Methyl 2-{[(4-morpholinylamino)carbonothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1298199
2-(Morpholine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 8070567

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1186776) is methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCN2CCOCC2)sc2c1CCCC2.
What is the InChIKey of methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LEPFOTNRUNHCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-22-17(21)15-12-4-2-3-5-13(12)24-16(15)18-14(20)6-7-19-8-10-23-11-9-19/h2-11H2,1H3,(H,18,20).
What are the key properties of methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-morpholin-4-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1186776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).