N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide

C18H23ClN2O3S2 — CID 55592194

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)NCc1ccc(Cl)s1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H23ClN2O3S2/c1-25-9-8-14(16(22)20-10-11-6-7-15(19)26-11)21-17(23)12-4-2-3-5-13(12)18(21)24/h6-7,12-14H,2-5,8-10H2,1H3,(H,20,22)
InChIKeyTXDPSTSNGPCSHI-UHFFFAOYSA-N
MW414.98 g/mol
LogP3.31
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 55592194) has the molecular formula C18H23ClN2O3S2 and a molecular weight of 414.98 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
PubChem CID55592194
Molecular FormulaC18H23ClN2O3S2
Molecular Weight414.98 g/mol
Exact Mass414.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)NCc1ccc(Cl)s1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H23ClN2O3S2/c1-25-9-8-14(16(22)20-10-11-6-7-15(19)26-11)21-17(23)12-4-2-3-5-13(12)18(21)24/h6-7,12-14H,2-5,8-10H2,1H3,(H,20,22)
InChIKeyTXDPSTSNGPCSHI-UHFFFAOYSA-N
XLogP3.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide 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

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 40938110
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 24509131
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55433580
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 24509470
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55879584
N-[3-[[(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 98397832
N-(3-acetylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 17476216
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetylphenyl)-4-methylsulfanylbutanamide
CID 51531916
N-(3,4-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 18096121
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 24509116
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide
CID 124772166
N-[(5-chlorothiophen-2-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 75813166

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide (CID 55592194) is N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide is CSCCC(C(=O)NCc1ccc(Cl)s1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is TXDPSTSNGPCSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3S2/c1-25-9-8-14(16(22)20-10-11-6-7-15(19)26-11)21-17(23)12-4-2-3-5-13(12)18(21)24/h6-7,12-14H,2-5,8-10H2,1H3,(H,20,22).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 414.98 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 55592194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).