3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

About 3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100731072) has the molecular formula C31H27N5O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name	3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
PubChem CID	100731072
Molecular Formula	C31H27N5O2S
Molecular Weight	533.66 g/mol
Exact Mass	533.19
IUPAC Name	3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
SMILES	O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1)Nc1cccc2ccccc12
InChI	InChI=1S/C31H27N5O2S/c37-23-15-13-22(14-16-23)35-19-6-12-27(35)30-29(26-10-3-4-18-32-26)34-31(39)36(30)20-17-28(38)33-25-11-5-8-21-7-1-2-9-24(21)25/h1-16,18-19,29-30,37H,17,20H2,(H,33,38)(H,34,39)/t29-,30-/m0/s1
InChIKey	YQQRGVDFXQTKEI-KYJUHHDHSA-N
XLogP	5.73
TPSA	82.42 Å²
H-Bond Donors	3
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	5.73
H-Bond Donors ≤ 5	3
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 3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100731072) is 3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

What is the SMILES notation for 3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The canonical SMILES for 3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1)Nc1cccc2ccccc12.

What is the InChIKey of 3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The InChIKey is YQQRGVDFXQTKEI-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H27N5O2S/c37-23-15-13-22(14-16-23)35-19-6-12-27(35)30-29(26-10-3-4-18-32-26)34-31(39)36(30)20-17-28(38)33-25-11-5-8-21-7-1-2-9-24(21)25/h1-16,18-19,29-30,37H,17,20H2,(H,33,38)(H,34,39)/t29-,30-/m0/s1.

What are the key properties of 3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 533.66 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100731072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).