[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

C23H22N2O5S — CID 4045215

IUPAC[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)coc2c1
InChIInChI=1S/C23H22N2O5S/c1-13-3-5-17-18(10-24)23(31-20(17)7-13)25-21(26)12-30-22(27)8-14-11-29-19-9-15(28-2)4-6-16(14)19/h4,6,9,11,13H,3,5,7-8,12H2,1-2H3,(H,25,26)
InChIKeyAYUGRVDJVGJBDL-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.22
Rot. Bonds6

About [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (PubChem CID 4045215) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
PubChem CID4045215
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)coc2c1
InChIInChI=1S/C23H22N2O5S/c1-13-3-5-17-18(10-24)23(31-20(17)7-13)25-21(26)12-30-22(27)8-14-11-29-19-9-15(28-2)4-6-16(14)19/h4,6,9,11,13H,3,5,7-8,12H2,1-2H3,(H,25,26)
InChIKeyAYUGRVDJVGJBDL-UHFFFAOYSA-N
XLogP4.22
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (CID 4045215) is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is COc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)coc2c1.
What is the InChIKey of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The InChIKey is AYUGRVDJVGJBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-13-3-5-17-18(10-24)23(31-20(17)7-13)25-21(26)12-30-22(27)8-14-11-29-19-9-15(28-2)4-6-16(14)19/h4,6,9,11,13H,3,5,7-8,12H2,1-2H3,(H,25,26).
What are the key properties of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate has a molecular weight of 438.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 4045215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).