[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C23H21N3O5S — CID 1251934

IUPAC[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C23H21N3O5S/c1-2-17(20(28)25-21-16(11-24)13-7-5-6-10-18(13)32-21)31-19(27)12-26-22(29)14-8-3-4-9-15(14)23(26)30/h3-4,8-9,17H,2,5-7,10,12H2,1H3,(H,25,28)/t17-/m1/s1
InChIKeyHMFWEKHDQWFNSJ-QGZVFWFLSA-N
MW451.50 g/mol
LogP3.06
Rot. Bonds6

About [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1251934) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID1251934
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C23H21N3O5S/c1-2-17(20(28)25-21-16(11-24)13-7-5-6-10-18(13)32-21)31-19(27)12-26-22(29)14-8-3-4-9-15(14)23(26)30/h3-4,8-9,17H,2,5-7,10,12H2,1H3,(H,25,28)/t17-/m1/s1
InChIKeyHMFWEKHDQWFNSJ-QGZVFWFLSA-N
XLogP3.06
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate with MolForge

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 3834780
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-oxo-1-pyridinyl)acetate
CID 8987547
[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 42587235
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124863
[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate
CID 1186333
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)acetate
CID 8890235
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573235
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449735
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
methyl 2-[2-[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 24500444

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 1251934) is [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is CC[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is HMFWEKHDQWFNSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-2-17(20(28)25-21-16(11-24)13-7-5-6-10-18(13)32-21)31-19(27)12-26-22(29)14-8-3-4-9-15(14)23(26)30/h3-4,8-9,17H,2,5-7,10,12H2,1H3,(H,25,28)/t17-/m1/s1.
What are the key properties of [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 451.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1251934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).