N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide

C16H18N2O3S — CID 17250414

IUPACN-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide
SMILESCCc1c(C(=O)NN2C(=O)C3CC=CCC3C2=O)csc1C
InChIInChI=1S/C16H18N2O3S/c1-3-10-9(2)22-8-13(10)14(19)17-18-15(20)11-6-4-5-7-12(11)16(18)21/h4-5,8,11-12H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyNVQFNALNABGMEF-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.21
Rot. Bonds3

About N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide

N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide (PubChem CID 17250414) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide
PubChem CID17250414
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide
SMILESCCc1c(C(=O)NN2C(=O)C3CC=CCC3C2=O)csc1C
InChIInChI=1S/C16H18N2O3S/c1-3-10-9(2)22-8-13(10)14(19)17-18-15(20)11-6-4-5-7-12(11)16(18)21/h4-5,8,11-12H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyNVQFNALNABGMEF-UHFFFAOYSA-N
XLogP2.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.21
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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide?
The IUPAC name of N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide (CID 17250414) is N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide.
What is the SMILES notation for N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide?
The canonical SMILES for N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide is CCc1c(C(=O)NN2C(=O)C3CC=CCC3C2=O)csc1C.
What is the InChIKey of N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide?
The InChIKey is NVQFNALNABGMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-10-9(2)22-8-13(10)14(19)17-18-15(20)11-6-4-5-7-12(11)16(18)21/h4-5,8,11-12H,3,6-7H2,1-2H3,(H,17,19).
What are the key properties of N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide?
N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 17250414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).