N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide

C20H16N2O3S — CID 4177534

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C#N)C1
InChIInChI=1S/C20H16N2O3S/c1-11-6-7-14-15(10-21)19(26-17(14)8-11)22-18(23)16-9-12-4-2-3-5-13(12)20(24)25-16/h2-5,9,11H,6-8H2,1H3,(H,22,23)
InChIKeyLUQXQUMFLPORGD-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.10
Rot. Bonds2

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide (PubChem CID 4177534) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide
PubChem CID4177534
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C#N)C1
InChIInChI=1S/C20H16N2O3S/c1-11-6-7-14-15(10-21)19(26-17(14)8-11)22-18(23)16-9-12-4-2-3-5-13(12)20(24)25-16/h2-5,9,11H,6-8H2,1H3,(H,22,23)
InChIKeyLUQXQUMFLPORGD-UHFFFAOYSA-N
XLogP4.10
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide with MolForge

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Related Compounds

N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide
CID 4206880
3-Methyl-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 1092078
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 2084659
2-({[3-Cyano-6-(tert-pentyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}carbonyl)benzoic acid
CID 2813320
ethyl 2-{[(3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2959436
methyl 2-{[(3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2981505
[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 3923472
methyl 2-{[(1-oxo-1H-isochromen-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4905663
[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 18274031
ethyl 2-{[(1-oxo-1H-isochromen-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1010168
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2240074
2-{[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]carbonyl}benzoic acid
CID 3165186

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide (CID 4177534) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide is CC1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide?
The InChIKey is LUQXQUMFLPORGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-11-6-7-14-15(10-21)19(26-17(14)8-11)22-18(23)16-9-12-4-2-3-5-13(12)20(24)25-16/h2-5,9,11H,6-8H2,1H3,(H,22,23).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide has a molecular weight of 364.43 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4177534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).