methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate

C15H21NO3S — CID 61031574

IUPACmethyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C15H21NO3S/c1-10-4-5-11-12(9-20-13(11)8-10)15(18)16(2)7-6-14(17)19-3/h9-10H,4-8H2,1-3H3
InChIKeyXDEQJAILKOTCMO-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.51
Rot. Bonds4

About methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate

methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate (PubChem CID 61031574) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate
PubChem CID61031574
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namemethyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1csc2c1CCC(C)C2
InChIInChI=1S/C15H21NO3S/c1-10-4-5-11-12(9-20-13(11)8-10)15(18)16(2)7-6-14(17)19-3/h9-10H,4-8H2,1-3H3
InChIKeyXDEQJAILKOTCMO-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate with MolForge

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Related Compounds

N-methoxy-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55027960
ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-propylamino]acetate
CID 78901943
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
N-(2-chloroprop-2-enyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 113238614
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
3-methoxy-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 103153318
(4-methylpiperidin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236486
2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 119203461
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 86918279
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4280057

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate (CID 61031574) is methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate is COC(=O)CCN(C)C(=O)c1csc2c1CCC(C)C2.
What is the InChIKey of methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate?
The InChIKey is XDEQJAILKOTCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10-4-5-11-12(9-20-13(11)8-10)15(18)16(2)7-6-14(17)19-3/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate?
methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate has a molecular weight of 295.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoate is sourced from PubChem (CID 61031574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).