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Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C29H26ClN5O4S — CID 100578178

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C(=O)OC)cc1Cl
InChIInChI=1S/C29H26ClN5O4S/c1-38-17-25(36)32-21-13-12-18(16-20(21)30)35-27(26(33-29(35)40)22-9-5-6-14-31-22)24-11-7-15-34(24)23-10-4-3-8-19(23)28(37)39-2/h3-16,26-27H,17H2,1-2H3,(H,32,36)(H,33,40)/t26-,27+/m1/s1
InChIKeyAYKVTNXWVXWBPA-SXOMAYOGSA-N
MW576.08 g/mol
LogP5.07
Rot. Bonds8

About Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100578178) has the molecular formula C29H26ClN5O4S and a molecular weight of 576.08 g/mol. Its IUPAC name is methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound NameMethyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID100578178
Molecular FormulaC29H26ClN5O4S
Molecular Weight576.08 g/mol
Exact Mass575.14
IUPAC Namemethyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C(=O)OC)cc1Cl
InChIInChI=1S/C29H26ClN5O4S/c1-38-17-25(36)32-21-13-12-18(16-20(21)30)35-27(26(33-29(35)40)22-9-5-6-14-31-22)24-11-7-15-34(24)23-10-4-3-8-19(23)28(37)39-2/h3-16,26-27H,17H2,1-2H3,(H,32,36)(H,33,40)/t26-,27+/m1/s1
InChIKeyAYKVTNXWVXWBPA-SXOMAYOGSA-N
XLogP5.07
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.08
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The IUPAC name of Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100578178) is methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C(=O)OC)cc1Cl.
What is the InChIKey of Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The InChIKey is AYKVTNXWVXWBPA-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H26ClN5O4S/c1-38-17-25(36)32-21-13-12-18(16-20(21)30)35-27(26(33-29(35)40)22-9-5-6-14-31-22)24-11-7-15-34(24)23-10-4-3-8-19(23)28(37)39-2/h3-16,26-27H,17H2,1-2H3,(H,32,36)(H,33,40)/t26-,27+/m1/s1.
What are the key properties of Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 576.08 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100578178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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