N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C17H18N2O4S — CID 99979926

IUPACN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESC[C@](O)(CNC(=O)CN1C(=O)CCC1=O)c1cc2ccccc2s1
InChIInChI=1S/C17H18N2O4S/c1-17(23,13-8-11-4-2-3-5-12(11)24-13)10-18-14(20)9-19-15(21)6-7-16(19)22/h2-5,8,23H,6-7,9-10H2,1H3,(H,18,20)/t17-/m0/s1
InChIKeyNYHOXMGZVRSHSA-KRWDZBQOSA-N
MW346.41 g/mol
LogP1.37
Rot. Bonds5

About N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 99979926) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID99979926
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESC[C@](O)(CNC(=O)CN1C(=O)CCC1=O)c1cc2ccccc2s1
InChIInChI=1S/C17H18N2O4S/c1-17(23,13-8-11-4-2-3-5-12(11)24-13)10-18-14(20)9-19-15(21)6-7-16(19)22/h2-5,8,23H,6-7,9-10H2,1H3,(H,18,20)/t17-/m0/s1
InChIKeyNYHOXMGZVRSHSA-KRWDZBQOSA-N
XLogP1.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.37
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-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 99979926) is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is C[C@](O)(CNC(=O)CN1C(=O)CCC1=O)c1cc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is NYHOXMGZVRSHSA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-17(23,13-8-11-4-2-3-5-12(11)24-13)10-18-14(20)9-19-15(21)6-7-16(19)22/h2-5,8,23H,6-7,9-10H2,1H3,(H,18,20)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 346.41 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 99979926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).