(6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C24H18N2O3S — CID 1044682

IUPAC(6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC[C@H]1CCc2c(sc(N3C(=O)c4ccc(Oc5ccccc5)cc4C3=O)c2C#N)C1
InChIInChI=1S/C24H18N2O3S/c1-14-7-9-17-20(13-25)24(30-21(17)11-14)26-22(27)18-10-8-16(12-19(18)23(26)28)29-15-5-3-2-4-6-15/h2-6,8,10,12,14H,7,9,11H2,1H3/t14-/m0/s1
InChIKeyQQDOGGMVULZBHY-AWEZNQCLSA-N
MW414.49 g/mol
LogP5.34
Rot. Bonds3

About (6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 1044682) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is (6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID1044682
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name(6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC[C@H]1CCc2c(sc(N3C(=O)c4ccc(Oc5ccccc5)cc4C3=O)c2C#N)C1
InChIInChI=1S/C24H18N2O3S/c1-14-7-9-17-20(13-25)24(30-21(17)11-14)26-22(27)18-10-8-16(12-19(18)23(26)28)29-15-5-3-2-4-6-15/h2-6,8,10,12,14H,7,9,11H2,1H3/t14-/m0/s1
InChIKeyQQDOGGMVULZBHY-AWEZNQCLSA-N
XLogP5.34
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
CID 130609897
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2127326
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090561
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090560
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2257888
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide
CID 2198579
(6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 730367
(2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1192432
(5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 41248957
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
(6R)-N,6-dimethyl-2-[(4-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474928

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 1044682) is (6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C[C@H]1CCc2c(sc(N3C(=O)c4ccc(Oc5ccccc5)cc4C3=O)c2C#N)C1.
What is the InChIKey of (6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is QQDOGGMVULZBHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-14-7-9-17-20(13-25)24(30-21(17)11-14)26-22(27)18-10-8-16(12-19(18)23(26)28)29-15-5-3-2-4-6-15/h2-6,8,10,12,14H,7,9,11H2,1H3/t14-/m0/s1.
What are the key properties of (6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 1044682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).