3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide

About 3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide

3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 100711809) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name	3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
PubChem CID	100711809
Molecular Formula	C29H29N5O2S
Molecular Weight	511.65 g/mol
Exact Mass	511.20
IUPAC Name	3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
SMILES	COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c1
InChI	InChI=1S/C29H29N5O2S/c1-20-8-5-9-21(18-20)31-26(35)14-17-34-28(27(32-29(34)37)24-12-3-4-15-30-24)25-13-7-16-33(25)22-10-6-11-23(19-22)36-2/h3-13,15-16,18-19,27-28H,14,17H2,1-2H3,(H,31,35)(H,32,37)/t27-,28+/m0/s1
InChIKey	HHHOVFBRHFOORR-WUFINQPMSA-N
XLogP	5.19
TPSA	71.42 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.19
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 3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (CID 100711809) is 3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

What is the SMILES notation for 3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The canonical SMILES for 3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c1.

What is the InChIKey of 3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The InChIKey is HHHOVFBRHFOORR-WUFINQPMSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-20-8-5-9-21(18-20)31-26(35)14-17-34-28(27(32-29(34)37)24-12-3-4-15-30-24)25-13-7-16-33(25)22-10-6-11-23(19-22)36-2/h3-13,15-16,18-19,27-28H,14,17H2,1-2H3,(H,31,35)(H,32,37)/t27-,28+/m0/s1.

What are the key properties of 3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 511.65 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 100711809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).