N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide

C14H16N2O3S — CID 92527064

IUPACN-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide
SMILESCc1cc(C(=O)NN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cs1
InChIInChI=1S/C14H16N2O3S/c1-8-6-9(7-20-8)12(17)15-16-13(18)10-4-2-3-5-11(10)14(16)19/h6-7,10-11H,2-5H2,1H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyNZUURZWCRXAQHT-QWRGUYRKSA-N
MW292.36 g/mol
LogP1.88
Rot. Bonds2

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

N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide (PubChem CID 92527064) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide
PubChem CID92527064
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC NameN-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide
SMILESCc1cc(C(=O)NN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cs1
InChIInChI=1S/C14H16N2O3S/c1-8-6-9(7-20-8)12(17)15-16-13(18)10-4-2-3-5-11(10)14(16)19/h6-7,10-11H,2-5H2,1H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyNZUURZWCRXAQHT-QWRGUYRKSA-N
XLogP1.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide
CID 3123923
N-(1,3-dioxooctahydro-2H-isoindol-2-yl)-4-ethyl-5-methyl-3-thiophenecarboxamide
CID 5212353
N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 977083
N-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxamide
CID 810789
N-(1,3-dioxooctahydro-2H-isoindol-2-yl)-5-isopropyl-3-thiophenecarboxamide
CID 4342901
p-Methylthiophenylphthalimide
CID 129883372
(E)-N-(1,3-dioxoisoindol-2-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 25639729
N-(1,3-dioxoisoindol-2-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 72057360
(E)-2-methyl-N-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)benzamide
CID 1631108
N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-(2-thienyl)acetamide
CID 2848288
N'-(5-methylthiophene-3-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 3119755
N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)thiophene-2-carboxamide
CID 6736057

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide?
The IUPAC name of N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide (CID 92527064) is N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide is Cc1cc(C(=O)NN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cs1.
What is the InChIKey of N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide?
The InChIKey is NZUURZWCRXAQHT-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-6-9(7-20-8)12(17)15-16-13(18)10-4-2-3-5-11(10)14(16)19/h6-7,10-11H,2-5H2,1H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide?
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide has a molecular weight of 292.36 g/mol, XLogP of 1.88, 2 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,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 92527064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).