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

C18H28N2O3S — CID 5054506

IUPACethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNCC(C)C)sc2c1CCC(C)C2
InChIInChI=1S/C18H28N2O3S/c1-5-23-18(22)16-13-7-6-12(4)8-14(13)24-17(16)20-15(21)10-19-9-11(2)3/h11-12,19H,5-10H2,1-4H3,(H,20,21)
InChIKeyIYZZMQUGJXQVHS-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.23
Rot. Bonds7

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

ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5054506) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5054506
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nameethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNCC(C)C)sc2c1CCC(C)C2
InChIInChI=1S/C18H28N2O3S/c1-5-23-18(22)16-13-7-6-12(4)8-14(13)24-17(16)20-15(21)10-19-9-11(2)3/h11-12,19H,5-10H2,1-4H3,(H,20,21)
InChIKeyIYZZMQUGJXQVHS-UHFFFAOYSA-N
XLogP3.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049579
ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729490
ethyl (5S)-5-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 930585

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5054506) is ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNCC(C)C)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IYZZMQUGJXQVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-5-23-18(22)16-13-7-6-12(4)8-14(13)24-17(16)20-15(21)10-19-9-11(2)3/h11-12,19H,5-10H2,1-4H3,(H,20,21).
What are the key properties of ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5054506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).