N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide

C21H19N3O3S — CID 2257888

IUPACN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)CCN3C(=O)c4ccccc4C3=O)c2C#N)C1
InChIInChI=1S/C21H19N3O3S/c1-12-6-7-13-16(11-22)19(28-17(13)10-12)23-18(25)8-9-24-20(26)14-4-2-3-5-15(14)21(24)27/h2-5,12H,6-10H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyLXEQDYVKCQHRBH-GFCCVEGCSA-N
MW393.47 g/mol
LogP3.37
Rot. Bonds4

About N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 2257888) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID2257888
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)CCN3C(=O)c4ccccc4C3=O)c2C#N)C1
InChIInChI=1S/C21H19N3O3S/c1-12-6-7-13-16(11-22)19(28-17(13)10-12)23-18(25)8-9-24-20(26)14-4-2-3-5-15(14)21(24)27/h2-5,12H,6-10H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyLXEQDYVKCQHRBH-GFCCVEGCSA-N
XLogP3.37
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183633
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 32700804
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 51653507
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
(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
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 19228396
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 2257888) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide is C[C@@H]1CCc2c(sc(NC(=O)CCN3C(=O)c4ccccc4C3=O)c2C#N)C1.
What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is LXEQDYVKCQHRBH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-6-7-13-16(11-22)19(28-17(13)10-12)23-18(25)8-9-24-20(26)14-4-2-3-5-15(14)21(24)27/h2-5,12H,6-10H2,1H3,(H,23,25)/t12-/m1/s1.
What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 393.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 2257888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).