methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate

C28H25N3O4S — CID 10345851

IUPACmethyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(Cc2ccccc2OCc2ccccc2)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C28H25N3O4S/c1-34-27(33)25-24(30-28(36)31-26(32)20-12-6-3-7-13-20)22(17-29-25)16-21-14-8-9-15-23(21)35-18-19-10-4-2-5-11-19/h2-15,17,29H,16,18H2,1H3,(H2,30,31,32,36)
InChIKeyKUIJSBICEKSQLJ-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.10
Rot. Bonds8

About methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate

methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 10345851) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID10345851
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Namemethyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(Cc2ccccc2OCc2ccccc2)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C28H25N3O4S/c1-34-27(33)25-24(30-28(36)31-26(32)20-12-6-3-7-13-20)22(17-29-25)16-21-14-8-9-15-23(21)35-18-19-10-4-2-5-11-19/h2-15,17,29H,16,18H2,1H3,(H2,30,31,32,36)
InChIKeyKUIJSBICEKSQLJ-UHFFFAOYSA-N
XLogP5.10
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 10319231
methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 135469138
ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 59794315
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
N-[(2-phenylmethoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177765
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
3-(2-phenylethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17134770
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate (CID 10345851) is methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(Cc2ccccc2OCc2ccccc2)c1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is KUIJSBICEKSQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-34-27(33)25-24(30-28(36)31-26(32)20-12-6-3-7-13-20)22(17-29-25)16-21-14-8-9-15-23(21)35-18-19-10-4-2-5-11-19/h2-15,17,29H,16,18H2,1H3,(H2,30,31,32,36).
What are the key properties of methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10345851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).