2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

About 2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100570888) has the molecular formula C31H27N5O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is 2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name	2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
PubChem CID	100570888
Molecular Formula	C31H27N5O2S
Molecular Weight	533.66 g/mol
Exact Mass	533.19
IUPAC Name	2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILES	COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1
InChI	InChI=1S/C31H27N5O2S/c1-38-20-28(37)33-23-12-15-24(16-13-23)36-30(29(34-31(36)39)26-9-4-5-17-32-26)27-10-6-18-35(27)25-14-11-21-7-2-3-8-22(21)19-25/h2-19,29-30H,20H2,1H3,(H,33,37)(H,34,39)/t29-,30-/m1/s1
InChIKey	WPPOKDXLZYXDEQ-LOYHVIPDSA-N
XLogP	5.79
TPSA	71.42 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100570888) is 2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1.

What is the InChIKey of 2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is WPPOKDXLZYXDEQ-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H27N5O2S/c1-38-20-28(37)33-23-12-15-24(16-13-23)36-30(29(34-31(36)39)26-9-4-5-17-32-26)27-10-6-18-35(27)25-14-11-21-7-2-3-8-22(21)19-25/h2-19,29-30H,20H2,1H3,(H,33,37)(H,34,39)/t29-,30-/m1/s1.

What are the key properties of 2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 533.66 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[4-[(4S,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100570888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).