benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate

C26H24N2O4S — CID 11236529

IUPACbenzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccccc2)cc1Sc1cc(C(=O)OCc2ccccc2)[nH]c1C
InChIInChI=1S/C26H24N2O4S/c1-17-23(13-21(27-17)25(29)31-15-19-9-5-3-6-10-19)33-24-14-22(28-18(24)2)26(30)32-16-20-11-7-4-8-12-20/h3-14,27-28H,15-16H2,1-2H3
InChIKeyIUAAVIMMUDNKBR-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.82
Rot. Bonds8

About benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate

benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate (PubChem CID 11236529) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate
PubChem CID11236529
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Namebenzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccccc2)cc1Sc1cc(C(=O)OCc2ccccc2)[nH]c1C
InChIInChI=1S/C26H24N2O4S/c1-17-23(13-21(27-17)25(29)31-15-19-9-5-3-6-10-19)33-24-14-22(28-18(24)2)26(30)32-16-20-11-7-4-8-12-20/h3-14,27-28H,15-16H2,1-2H3
InChIKeyIUAAVIMMUDNKBR-UHFFFAOYSA-N
XLogP5.82
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate
CID 155701289
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
benzyl benzoate
CID 2345
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
CID 142503574
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
benzyl 5-[2,2-dichloro-1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 10697978
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
CID 21194186

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate (CID 11236529) is benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCc2ccccc2)cc1Sc1cc(C(=O)OCc2ccccc2)[nH]c1C.
What is the InChIKey of benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate?
The InChIKey is IUAAVIMMUDNKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-17-23(13-21(27-17)25(29)31-15-19-9-5-3-6-10-19)33-24-14-22(28-18(24)2)26(30)32-16-20-11-7-4-8-12-20/h3-14,27-28H,15-16H2,1-2H3.
What are the key properties of benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate?
benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11236529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).