methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H22N2O3S — CID 62846380

IUPACmethyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCNC(C)(C)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C15H22N2O3S/c1-15(2,16-3)14(19)17-12-11(13(18)20-4)9-7-5-6-8-10(9)21-12/h16H,5-8H2,1-4H3,(H,17,19)
InChIKeyLXWDHLZTFQZMLQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 62846380) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID62846380
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCNC(C)(C)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C15H22N2O3S/c1-15(2,16-3)14(19)17-12-11(13(18)20-4)9-7-5-6-8-10(9)21-12/h16H,5-8H2,1-4H3,(H,17,19)
InChIKeyLXWDHLZTFQZMLQ-UHFFFAOYSA-N
XLogP2.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 103018181
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 61254585
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 138564981

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 62846380) is methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CNC(C)(C)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LXWDHLZTFQZMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,16-3)14(19)17-12-11(13(18)20-4)9-7-5-6-8-10(9)21-12/h16H,5-8H2,1-4H3,(H,17,19).
What are the key properties of methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 62846380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).