N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide

C19H17ClN2O3S — CID 2226735

IUPACN-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl)c1cccs1
InChIInChI=1S/C19H17ClN2O3S/c20-14-10-11(7-8-15(14)21-17(23)16-6-3-9-26-16)22-18(24)12-4-1-2-5-13(12)19(22)25/h3,6-10,12-13H,1-2,4-5H2,(H,21,23)/t12-,13-/m1/s1
InChIKeyBTWRIIAMRZQASG-CHWSQXEVSA-N
MW388.88 g/mol
LogP4.33
Rot. Bonds3

About N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide

N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide (PubChem CID 2226735) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide
PubChem CID2226735
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC NameN-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl)c1cccs1
InChIInChI=1S/C19H17ClN2O3S/c20-14-10-11(7-8-15(14)21-17(23)16-6-3-9-26-16)22-18(24)12-4-1-2-5-13(12)19(22)25/h3,6-10,12-13H,1-2,4-5H2,(H,21,23)/t12-,13-/m1/s1
InChIKeyBTWRIIAMRZQASG-CHWSQXEVSA-N
XLogP4.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide 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-[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide
CID 1313211
N-[4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-methylphenyl]thiophene-2-carboxamide
CID 23350553
N-(2-chlorophenyl)thiophene-2-carboxamide
CID 652985
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chloro-3-pyridinyl)benzamide
CID 27868409
N-[2-chloro-4-(ethylamino)phenyl]thiophene-2-carboxamide
CID 91677806
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 17400862
N-[2-chloro-4-(2,2-dimethylpropanoylamino)phenyl]thiophene-2-carboxamide
CID 17296780
2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 3806247
N-[(2-chloro-4-iodophenyl)carbamothioyl]thiophene-2-carboxamide
CID 1347270
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 731690
N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 2893011
N-[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 60528117

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide (CID 2226735) is N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl)c1cccs1.
What is the InChIKey of N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide?
The InChIKey is BTWRIIAMRZQASG-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-14-10-11(7-8-15(14)21-17(23)16-6-3-9-26-16)22-18(24)12-4-1-2-5-13(12)19(22)25/h3,6-10,12-13H,1-2,4-5H2,(H,21,23)/t12-,13-/m1/s1.
What are the key properties of N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide?
N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide has a molecular weight of 388.88 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2226735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).