4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C50H45N3O8S — CID 14790601

IUPAC4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(-c2c(-c3ccccc3)c(-c3ccccc3)c(=S)n(C)c2-c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C50H45N3O8S/c1-6-58-49(56)41-30(3)36(47(54)60-28-32-20-12-8-13-21-32)43(51-41)40-38(34-24-16-10-17-25-34)39(35-26-18-11-19-27-35)46(62)53(5)45(40)44-37(31(4)42(52-44)50(57)59-7-2)48(55)61-29-33-22-14-9-15-23-33/h8-27,51-52H,6-7,28-29H2,1-5H3
InChIKeyXSOIWJRXBXRAGZ-UHFFFAOYSA-N
MW847.99 g/mol
LogP10.76
Rot. Bonds14

About 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 14790601) has the molecular formula C50H45N3O8S and a molecular weight of 847.99 g/mol. Its IUPAC name is 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID14790601
Molecular FormulaC50H45N3O8S
Molecular Weight847.99 g/mol
Exact Mass847.29
IUPAC Name4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(-c2c(-c3ccccc3)c(-c3ccccc3)c(=S)n(C)c2-c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C50H45N3O8S/c1-6-58-49(56)41-30(3)36(47(54)60-28-32-20-12-8-13-21-32)43(51-41)40-38(34-24-16-10-17-25-34)39(35-26-18-11-19-27-35)46(62)53(5)45(40)44-37(31(4)42(52-44)50(57)59-7-2)48(55)61-29-33-22-14-9-15-23-33/h8-27,51-52H,6-7,28-29H2,1-5H3
InChIKeyXSOIWJRXBXRAGZ-UHFFFAOYSA-N
XLogP10.76
TPSA141.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.99
LogP ≤ 510.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 135563860
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 14790601) is 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(-c2c(-c3ccccc3)c(-c3ccccc3)c(=S)n(C)c2-c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is XSOIWJRXBXRAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N3O8S/c1-6-58-49(56)41-30(3)36(47(54)60-28-32-20-12-8-13-21-32)43(51-41)40-38(34-24-16-10-17-25-34)39(35-26-18-11-19-27-35)46(62)53(5)45(40)44-37(31(4)42(52-44)50(57)59-7-2)48(55)61-29-33-22-14-9-15-23-33/h8-27,51-52H,6-7,28-29H2,1-5H3.
What are the key properties of 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 847.99 g/mol, XLogP of 10.76, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 14790601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).