methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C29H27N5O4S — CID 133243940

IUPACmethyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1
InChIInChI=1S/C29H27N5O4S/c1-18(35)31-23-17-21(12-13-25(23)37-2)34-27(26(32-29(34)39)22-10-4-5-14-30-22)24-11-7-15-33(24)20-9-6-8-19(16-20)28(36)38-3/h4-17,26-27H,1-3H3,(H,31,35)(H,32,39)
InChIKeyHHLOGBHOGMBMAW-UHFFFAOYSA-N
MW541.63 g/mol
LogP4.80
Rot. Bonds7

About methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 133243940) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID133243940
Molecular FormulaC29H27N5O4S
Molecular Weight541.63 g/mol
Exact Mass541.18
IUPAC Namemethyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1
InChIInChI=1S/C29H27N5O4S/c1-18(35)31-23-17-21(12-13-25(23)37-2)34-27(26(32-29(34)39)22-10-4-5-14-30-22)24-11-7-15-33(24)20-9-6-8-19(16-20)28(36)38-3/h4-17,26-27H,1-3H3,(H,31,35)(H,32,39)
InChIKeyHHLOGBHOGMBMAW-UHFFFAOYSA-N
XLogP4.80
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-[(4S,5S)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100596147
methyl 3-[2-[(4S,5S)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100590390
N-[2-methoxy-5-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100591751
N-[5-[(4S,5S)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100594708
N-[5-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100594691
methyl 3-[2-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100546857
N-[2-methoxy-5-[4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 133243786
N-[2-methoxy-5-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100594072
methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100634474
3-[2-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100588862
methyl 4-[2-[(4S,5S)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100590426
2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100588378

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 133243940) is methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1.
What is the InChIKey of methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The InChIKey is HHLOGBHOGMBMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-18(35)31-23-17-21(12-13-25(23)37-2)34-27(26(32-29(34)39)22-10-4-5-14-30-22)24-11-7-15-33(24)20-9-6-8-19(16-20)28(36)38-3/h4-17,26-27H,1-3H3,(H,31,35)(H,32,39).
What are the key properties of methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 541.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 133243940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).