methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H31N3O4S — CID 8692637

IUPACmethyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCN(CC)C(=O)CN(C)CC(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2
InChIInChI=1S/C20H31N3O4S/c1-6-23(7-2)17(25)12-22(4)11-16(24)21-19-18(20(26)27-5)14-9-8-13(3)10-15(14)28-19/h13H,6-12H2,1-5H3,(H,21,24)/t13-/m1/s1
InChIKeyKEIHYXKWKSCSSE-CYBMUJFWSA-N
MW409.55 g/mol
LogP2.40
Rot. Bonds8

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

methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8692637) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8692637
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Namemethyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCN(CC)C(=O)CN(C)CC(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2
InChIInChI=1S/C20H31N3O4S/c1-6-23(7-2)17(25)12-22(4)11-16(24)21-19-18(20(26)27-5)14-9-8-13(3)10-15(14)28-19/h13H,6-12H2,1-5H3,(H,21,24)/t13-/m1/s1
InChIKeyKEIHYXKWKSCSSE-CYBMUJFWSA-N
XLogP2.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8692599
methyl (6R)-2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9433263
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8964826
methyl (6S)-2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2503552
methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4687682
ethyl (6R)-2-[[2-(dipropylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1047290
methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8709416
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[[2-[butyl(ethyl)amino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792070
methyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6468899
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8692637) is methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCN(CC)C(=O)CN(C)CC(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2.
What is the InChIKey of methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KEIHYXKWKSCSSE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-6-23(7-2)17(25)12-22(4)11-16(24)21-19-18(20(26)27-5)14-9-8-13(3)10-15(14)28-19/h13H,6-12H2,1-5H3,(H,21,24)/t13-/m1/s1.
What are the key properties of methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8692637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).