2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

About 2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 2451023) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name	2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID	2451023
Molecular Formula	C22H22N4O3S
Molecular Weight	422.51 g/mol
Exact Mass	422.14
IUPAC Name	2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILES	C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)c2C#N)C1
InChI	InChI=1S/C22H22N4O3S/c1-13-7-8-15-16(11-23)20(30-18(15)9-13)25-19(27)12-26-21(28)17(24-22(26)29)10-14-5-3-2-4-6-14/h2-6,13,17H,7-10,12H2,1H3,(H,24,29)(H,25,27)/t13-,17+/m1/s1
InChIKey	IYKMVKDTTBDDPE-DYVFJYSZSA-N
XLogP	2.85
TPSA	102.30 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The IUPAC name of 2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 2451023) is 2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

What is the SMILES notation for 2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The canonical SMILES for 2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)c2C#N)C1.

What is the InChIKey of 2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The InChIKey is IYKMVKDTTBDDPE-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-7-8-15-16(11-23)20(30-18(15)9-13)25-19(27)12-26-21(28)17(24-22(26)29)10-14-5-3-2-4-6-14/h2-6,13,17H,7-10,12H2,1H3,(H,24,29)(H,25,27)/t13-,17+/m1/s1.

What are the key properties of 2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 2451023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).