[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C19H20N2O4S2 — CID 8649170

IUPAC[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@H]1CCc2c(sc(NC(=O)COC(=O)/C=C/c3cccs3)c2C(N)=O)C1
InChIInChI=1S/C19H20N2O4S2/c1-11-4-6-13-14(9-11)27-19(17(13)18(20)24)21-15(22)10-25-16(23)7-5-12-3-2-8-26-12/h2-3,5,7-8,11H,4,6,9-10H2,1H3,(H2,20,24)(H,21,22)/b7-5+/t11-/m0/s1
InChIKeyMUSISCKARCQXBC-ZRQQLDRUSA-N
MW404.51 g/mol
LogP3.23
Rot. Bonds6

About [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8649170) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8649170
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@H]1CCc2c(sc(NC(=O)COC(=O)/C=C/c3cccs3)c2C(N)=O)C1
InChIInChI=1S/C19H20N2O4S2/c1-11-4-6-13-14(9-11)27-19(17(13)18(20)24)21-15(22)10-25-16(23)7-5-12-3-2-8-26-12/h2-3,5,7-8,11H,4,6,9-10H2,1H3,(H2,20,24)(H,21,22)/b7-5+/t11-/m0/s1
InChIKeyMUSISCKARCQXBC-ZRQQLDRUSA-N
XLogP3.23
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate with MolForge

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Related Compounds

[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6218816
methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4219794
(6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 705896
[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776997
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 40613498
ethyl 6-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6017224
(6R)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 899640
(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40799317
ethyl 2-[[2-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6018427
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8967433
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704812
propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3647375

Frequently Asked Questions

What is the IUPAC name of [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8649170) is [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is C[C@H]1CCc2c(sc(NC(=O)COC(=O)/C=C/c3cccs3)c2C(N)=O)C1.
What is the InChIKey of [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is MUSISCKARCQXBC-ZRQQLDRUSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-11-4-6-13-14(9-11)27-19(17(13)18(20)24)21-15(22)10-25-16(23)7-5-12-3-2-8-26-12/h2-3,5,7-8,11H,4,6,9-10H2,1H3,(H2,20,24)(H,21,22)/b7-5+/t11-/m0/s1.
What are the key properties of [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 404.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8649170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).