methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate

C16H21NO3S2 — CID 9272445

IUPACmethyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2cc3c(s2)CC[C@@H](C)C3)CCS1
InChIInChI=1S/C16H21NO3S2/c1-10-3-4-12-11(7-10)8-13(22-12)15(18)17-5-6-21-14(9-17)16(19)20-2/h8,10,14H,3-7,9H2,1-2H3/t10-,14+/m1/s1
InChIKeyDLPKMKFWKASGPM-YGRLFVJLSA-N
MW339.48 g/mol
LogP2.60
Rot. Bonds2

About methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate (PubChem CID 9272445) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate
PubChem CID9272445
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Namemethyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2cc3c(s2)CC[C@@H](C)C3)CCS1
InChIInChI=1S/C16H21NO3S2/c1-10-3-4-12-11(7-10)8-13(22-12)15(18)17-5-6-21-14(9-17)16(19)20-2/h8,10,14H,3-7,9H2,1-2H3/t10-,14+/m1/s1
InChIKeyDLPKMKFWKASGPM-YGRLFVJLSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-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

[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
(3-hydroxypiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43391538
(3-aminopiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119377929
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 66260510
furan-2-yl-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 17432756
3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146830

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate (CID 9272445) is methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)c2cc3c(s2)CC[C@@H](C)C3)CCS1.
What is the InChIKey of methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate?
The InChIKey is DLPKMKFWKASGPM-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-10-3-4-12-11(7-10)8-13(22-12)15(18)17-5-6-21-14(9-17)16(19)20-2/h8,10,14H,3-7,9H2,1-2H3/t10-,14+/m1/s1.
What are the key properties of methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9272445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).