N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide

C20H18N2O3S — CID 98290260

IUPACN-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1scc(C(=O)NN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1-c1ccccc1
InChIInChI=1S/C20H18N2O3S/c1-12-17(13-7-3-2-4-8-13)16(11-26-12)18(23)21-22-19(24)14-9-5-6-10-15(14)20(22)25/h2-8,11,14-15H,9-10H2,1H3,(H,21,23)/t14-,15-/m0/s1
InChIKeyLHJCBQUDWQEODX-GJZGRUSLSA-N
MW366.44 g/mol
LogP3.32
Rot. Bonds3

About N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide

N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide (PubChem CID 98290260) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide
PubChem CID98290260
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC NameN-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1scc(C(=O)NN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1-c1ccccc1
InChIInChI=1S/C20H18N2O3S/c1-12-17(13-7-3-2-4-8-13)16(11-26-12)18(23)21-22-19(24)14-9-5-6-10-15(14)20(22)25/h2-8,11,14-15H,9-10H2,1H3,(H,21,23)/t14-,15-/m0/s1
InChIKeyLHJCBQUDWQEODX-GJZGRUSLSA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide?
The IUPAC name of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide (CID 98290260) is N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide?
The canonical SMILES for N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide is Cc1scc(C(=O)NN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1-c1ccccc1.
What is the InChIKey of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide?
The InChIKey is LHJCBQUDWQEODX-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12-17(13-7-3-2-4-8-13)16(11-26-12)18(23)21-22-19(24)14-9-5-6-10-15(14)20(22)25/h2-8,11,14-15H,9-10H2,1H3,(H,21,23)/t14-,15-/m0/s1.
What are the key properties of N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide?
N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methyl-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 98290260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).