N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C22H18N4O5S2 — CID 19228396

IUPACN-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC1CCc2c(C#N)c(NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc(=S)c2C1
InChIInChI=1S/C22H18N4O5S2/c1-11-5-6-12-14(9-11)22(32)33-19(15(12)10-23)24-17(27)7-8-25-20(28)13-3-2-4-16(26(30)31)18(13)21(25)29/h2-4,11H,5-9H2,1H3,(H,24,27)
InChIKeySBNRFZCJQNPHCQ-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.01
Rot. Bonds5

About N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 19228396) has the molecular formula C22H18N4O5S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID19228396
Molecular FormulaC22H18N4O5S2
Molecular Weight482.54 g/mol
Exact Mass482.07
IUPAC NameN-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC1CCc2c(C#N)c(NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc(=S)c2C1
InChIInChI=1S/C22H18N4O5S2/c1-11-5-6-12-14(9-11)22(32)33-19(15(12)10-23)24-17(27)7-8-25-20(28)13-3-2-4-16(26(30)31)18(13)21(25)29/h2-4,11H,5-9H2,1H3,(H,24,27)
InChIKeySBNRFZCJQNPHCQ-UHFFFAOYSA-N
XLogP4.01
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_A(5)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3-cyanophenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7930040
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)naphthalene-1-carboxamide
CID 19229019
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-4-(2-methylphenoxy)butanamide
CID 19228143
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19229314
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 2979185
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
[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-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of 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) is N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CC1CCc2c(C#N)c(NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc(=S)c2C1.
What is the InChIKey of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is SBNRFZCJQNPHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S2/c1-11-5-6-12-14(9-11)22(32)33-19(15(12)10-23)24-17(27)7-8-25-20(28)13-3-2-4-16(26(30)31)18(13)21(25)29/h2-4,11H,5-9H2,1H3,(H,24,27).
What are the key properties of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 482.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 19228396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).