N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

About N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100673570) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound Name	N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID	100673570
Molecular Formula	C28H29N5O2S
Molecular Weight	499.64 g/mol
Exact Mass	499.20
IUPAC Name	N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILES	CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1
InChI	InChI=1S/C28H29N5O2S/c1-2-20-9-3-4-11-22(20)30-25(34)14-17-33-27(26(31-28(33)36)23-12-5-6-15-29-23)24-13-7-16-32(24)19-21-10-8-18-35-21/h3-13,15-16,18,26-27H,2,14,17,19H2,1H3,(H,30,34)(H,31,36)/t26-,27-/m1/s1
InChIKey	YDOIPZZRXLNJLZ-KAYWLYCHSA-N
XLogP	5.09
TPSA	75.33 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.09
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 N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100673570) is N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1.

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

The InChIKey is YDOIPZZRXLNJLZ-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-2-20-9-3-4-11-22(20)30-25(34)14-17-33-27(26(31-28(33)36)23-12-5-6-15-29-23)24-13-7-16-32(24)19-21-10-8-18-35-21/h3-13,15-16,18,26-27H,2,14,17,19H2,1H3,(H,30,34)(H,31,36)/t26-,27-/m1/s1.

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

N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 499.64 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100673570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).