tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate

C26H33NO4S3 — CID 57317409

IUPACtert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCC(CCSCc2ccccc2)(c2ccc[nH]2)S(C)(=O)=O)s1
InChIInChI=1S/C26H33NO4S3/c1-25(2,3)31-24(28)22-13-12-21(33-22)14-15-26(34(4,29)30,23-11-8-17-27-23)16-18-32-19-20-9-6-5-7-10-20/h5-13,17,27H,14-16,18-19H2,1-4H3
InChIKeyWWSOYMWXVDPCTQ-UHFFFAOYSA-N
MW519.75 g/mol
LogP6.23
Rot. Bonds11

About tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate

tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate (PubChem CID 57317409) has the molecular formula C26H33NO4S3 and a molecular weight of 519.75 g/mol. Its IUPAC name is tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate
PubChem CID57317409
Molecular FormulaC26H33NO4S3
Molecular Weight519.75 g/mol
Exact Mass519.16
IUPAC Nametert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCC(CCSCc2ccccc2)(c2ccc[nH]2)S(C)(=O)=O)s1
InChIInChI=1S/C26H33NO4S3/c1-25(2,3)31-24(28)22-13-12-21(33-22)14-15-26(34(4,29)30,23-11-8-17-27-23)16-18-32-19-20-9-6-5-7-10-20/h5-13,17,27H,14-16,18-19H2,1-4H3
InChIKeyWWSOYMWXVDPCTQ-UHFFFAOYSA-N
XLogP6.23
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-(4-methylphenyl)-1-(3-{[(thiophen-2-YL)methyl]carbamoyl}propyl)-1H-pyrrole-3-carboxylate
CID 20969579
Methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate
CID 67152705
Methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrol-1-yl]sulfonylthiophene-2-carboxylate
CID 67395939
methyl 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylate
CID 167206503
methyl 3-fluoro-5-[(5-phenyl-1H-pyrrol-3-yl)sulfonylamino]thiophene-2-carboxylate
CID 167206649
Ethyl 4-methyl-2-(thiophen-2-yl)-1h-pyrrole-3-carboxylate
CID 11447685
ethyl 2-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 101347012
Ethyl 3-(2-thienyl)-1H-pyrrole-2-carboxylate
CID 102107097
ethyl 3-(1H-pyrrol-2-yl)-1-benzothiophene-2-carboxylate
CID 134860846
methyl 3-(1H-indol-6-yl)thiophene-2-carboxylate
CID 135054754
Methyl 5-(4-fluorophenyl)-3-(2-pyridin-2-ylethylsulfonylamino)thiophene-2-carboxylate
CID 3723347
methyl 3-[2-(5-fluoro-1H-indol-3-yl)ethylsulfamoyl]thiophene-2-carboxylate
CID 17608762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate (CID 57317409) is tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(CCC(CCSCc2ccccc2)(c2ccc[nH]2)S(C)(=O)=O)s1.
What is the InChIKey of tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate?
The InChIKey is WWSOYMWXVDPCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4S3/c1-25(2,3)31-24(28)22-13-12-21(33-22)14-15-26(34(4,29)30,23-11-8-17-27-23)16-18-32-19-20-9-6-5-7-10-20/h5-13,17,27H,14-16,18-19H2,1-4H3.
What are the key properties of tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate?
tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate has a molecular weight of 519.75 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-benzylsulfanyl-3-methylsulfonyl-3-(1H-pyrrol-2-yl)pentyl]thiophene-2-carboxylate is sourced from PubChem (CID 57317409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).