2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate

C18H11N2O4S- — CID 7393505

IUPAC2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate
SMILESN#Cc1c(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)sc2c1CCCC2
InChIInChI=1S/C18H12N2O4S/c19-8-13-10-3-1-2-4-14(10)25-17(13)20-15(21)11-6-5-9(18(23)24)7-12(11)16(20)22/h5-7H,1-4H2,(H,23,24)/p-1
InChIKeyQABAZYPYDHIBNA-UHFFFAOYSA-M
MW351.36 g/mol
LogP1.66
Rot. Bonds2

About 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate

2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7393505) has the molecular formula C18H11N2O4S- and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7393505
Molecular FormulaC18H11N2O4S-
Molecular Weight351.36 g/mol
Exact Mass351.04
IUPAC Name2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate
SMILESN#Cc1c(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)sc2c1CCCC2
InChIInChI=1S/C18H12N2O4S/c19-8-13-10-3-1-2-4-14(10)25-17(13)20-15(21)11-6-5-9(18(23)24)7-12(11)16(20)22/h5-7H,1-4H2,(H,23,24)/p-1
InChIKeyQABAZYPYDHIBNA-UHFFFAOYSA-M
XLogP1.66
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7112155
2-[(1S,2R,3R,7R,8R,9R,10S,14S)-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98301205
2-[(1R,2R,3R,7R,8R,9R,10S,14R)-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98301202
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510795
(6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1044682
2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 98292847
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 3834780
1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
CID 5054154
2-(2-oxopyrrolidin-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 4287554
4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid
CID 2234708

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate (CID 7393505) is 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate is N#Cc1c(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)sc2c1CCCC2.
What is the InChIKey of 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QABAZYPYDHIBNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12N2O4S/c19-8-13-10-3-1-2-4-14(10)25-17(13)20-15(21)11-6-5-9(18(23)24)7-12(11)16(20)22/h5-7H,1-4H2,(H,23,24)/p-1.
What are the key properties of 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate?
2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7393505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).