N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide

C24H22N2O4S — CID 98518406

IUPACN-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide
SMILESCCOc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(C[C@@H]2CC(=O)NC2=O)cc1
InChIInChI=1S/C24H22N2O4S/c1-2-30-19-14-20(16-6-4-3-5-7-16)31-22(19)24(29)25-18-10-8-15(9-11-18)12-17-13-21(27)26-23(17)28/h3-11,14,17H,2,12-13H2,1H3,(H,25,29)(H,26,27,28)/t17-/m1/s1
InChIKeyLMVPZPFLBVVRNG-QGZVFWFLSA-N
MW434.52 g/mol
LogP4.27
Rot. Bonds7

About N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide

N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide (PubChem CID 98518406) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide
PubChem CID98518406
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC NameN-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide
SMILESCCOc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(C[C@@H]2CC(=O)NC2=O)cc1
InChIInChI=1S/C24H22N2O4S/c1-2-30-19-14-20(16-6-4-3-5-7-16)31-22(19)24(29)25-18-10-8-15(9-11-18)12-17-13-21(27)26-23(17)28/h3-11,14,17H,2,12-13H2,1H3,(H,25,29)(H,26,27,28)/t17-/m1/s1
InChIKeyLMVPZPFLBVVRNG-QGZVFWFLSA-N
XLogP4.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide?
The IUPAC name of N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide (CID 98518406) is N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide is CCOc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(C[C@@H]2CC(=O)NC2=O)cc1.
What is the InChIKey of N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide?
The InChIKey is LMVPZPFLBVVRNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-2-30-19-14-20(16-6-4-3-5-7-16)31-22(19)24(29)25-18-10-8-15(9-11-18)12-17-13-21(27)26-23(17)28/h3-11,14,17H,2,12-13H2,1H3,(H,25,29)(H,26,27,28)/t17-/m1/s1.
What are the key properties of N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide?
N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 98518406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).