2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

About 2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100567271) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name	2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
PubChem CID	100567271
Molecular Formula	C28H27N5O3S
Molecular Weight	513.62 g/mol
Exact Mass	513.18
IUPAC Name	2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-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-c2ccccc2OC)cc1
InChI	InChI=1S/C28H27N5O3S/c1-35-18-25(34)30-19-12-14-20(15-13-19)33-27(26(31-28(33)37)21-8-5-6-16-29-21)23-10-7-17-32(23)22-9-3-4-11-24(22)36-2/h3-17,26-27H,18H2,1-2H3,(H,30,34)(H,31,37)/t26-,27+/m1/s1
InChIKey	CUFQXMOQEXODSE-SXOMAYOGSA-N
XLogP	4.64
TPSA	80.65 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100567271) is 2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-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-c2ccccc2OC)cc1.

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

The InChIKey is CUFQXMOQEXODSE-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-35-18-25(34)30-19-12-14-20(15-13-19)33-27(26(31-28(33)37)21-8-5-6-16-29-21)23-10-7-17-32(23)22-9-3-4-11-24(22)36-2/h3-17,26-27H,18H2,1-2H3,(H,30,34)(H,31,37)/t26-,27+/m1/s1.

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

2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 513.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100567271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).