methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate

C29H27N3O4S — CID 135469138

IUPACmethyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(Cc2ccccc2OCc2ccccc2)c1/N=C(/NC(=O)c1ccccc1)SC
InChIInChI=1S/C29H27N3O4S/c1-35-28(34)26-25(31-29(37-2)32-27(33)21-13-7-4-8-14-21)23(18-30-26)17-22-15-9-10-16-24(22)36-19-20-11-5-3-6-12-20/h3-16,18,30H,17,19H2,1-2H3,(H,31,32,33)
InChIKeyOFVYFWIKBCXYGT-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.75
Rot. Bonds8

About methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate

methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 135469138) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID135469138
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Namemethyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(Cc2ccccc2OCc2ccccc2)c1/N=C(/NC(=O)c1ccccc1)SC
InChIInChI=1S/C29H27N3O4S/c1-35-28(34)26-25(31-29(37-2)32-27(33)21-13-7-4-8-14-21)23(18-30-26)17-22-15-9-10-16-24(22)36-19-20-11-5-3-6-12-20/h3-16,18,30H,17,19H2,1-2H3,(H,31,32,33)
InChIKeyOFVYFWIKBCXYGT-UHFFFAOYSA-N
XLogP5.75
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 10345851
ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 59794315
methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 10382375
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 10319231
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
methyl 4-[(2-phenylmethoxybenzoyl)amino]benzoate
CID 4946351
N'-benzoyl-2-phenylmethoxybenzohydrazide
CID 4938014
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
methyl 6-[(2-phenylmethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 18791405
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
N-methyl-4-phenylmethoxybenzamide
CID 2996745

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate (CID 135469138) is methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(Cc2ccccc2OCc2ccccc2)c1/N=C(/NC(=O)c1ccccc1)SC.
What is the InChIKey of methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is OFVYFWIKBCXYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-35-28(34)26-25(31-29(37-2)32-27(33)21-13-7-4-8-14-21)23(18-30-26)17-22-15-9-10-16-24(22)36-19-20-11-5-3-6-12-20/h3-16,18,30H,17,19H2,1-2H3,(H,31,32,33).
What are the key properties of methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135469138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).