methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate

C24H29NO2S — CID 57002272

IUPACmethyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
SMILESCCCCc1ccc(CC(CCc2ccc(C(=O)OC)s2)c2ccc[nH]2)cc1
InChIInChI=1S/C24H29NO2S/c1-3-4-6-18-8-10-19(11-9-18)17-20(22-7-5-16-25-22)12-13-21-14-15-23(28-21)24(26)27-2/h5,7-11,14-16,20,25H,3-4,6,12-13,17H2,1-2H3
InChIKeyWXTDEUYEMLYABJ-UHFFFAOYSA-N
MW395.57 g/mol
LogP6.16
Rot. Bonds10

About methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate

methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate (PubChem CID 57002272) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
PubChem CID57002272
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Namemethyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
SMILESCCCCc1ccc(CC(CCc2ccc(C(=O)OC)s2)c2ccc[nH]2)cc1
InChIInChI=1S/C24H29NO2S/c1-3-4-6-18-8-10-19(11-9-18)17-20(22-7-5-16-25-22)12-13-21-14-15-23(28-21)24(26)27-2/h5,7-11,14-16,20,25H,3-4,6,12-13,17H2,1-2H3
InChIKeyWXTDEUYEMLYABJ-UHFFFAOYSA-N
XLogP6.16
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4H-thieno(3,2-b)pyrrole-2-carboxylate
CID 12110979
4-Methyl-3-[5-(3-methyl-pyridin-4-ylcarbamoyl)-thiophen-2-yl]-benzoic acid methyl ester
CID 11710361
Methyl 5-(2-pyridyl)thiophene-2-carboxylate
CID 2819962
Methyl 5-(5-methylthiophen-2-yl)pyridine-2-carboxylate
CID 137655218
[1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate
CID 2800137
methyl 4-(1H-pyrrol-2-yl)benzoate
CID 101514286
[2-(5-Ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 8006412
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 8024917
Ethyl 5-(4-methylphenyl)-1-(3-{[(thiophen-2-YL)methyl]carbamoyl}propyl)-1H-pyrrole-3-carboxylate
CID 20969579
methyl 4-(((1-methyl-1H-pyrrol-2-yl)methyl)(thiophen-2-ylmethyl)carbamoyl)benzoate
CID 49676600
Methyl 4-((pyridin-2-ylmethyl)(thiophen-3-ylmethyl)carbamoyl)benzoate
CID 49715480
[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] 1-benzothiophene-2-carboxylate
CID 136783016

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate (CID 57002272) is methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate is CCCCc1ccc(CC(CCc2ccc(C(=O)OC)s2)c2ccc[nH]2)cc1.
What is the InChIKey of methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The InChIKey is WXTDEUYEMLYABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-3-4-6-18-8-10-19(11-9-18)17-20(22-7-5-16-25-22)12-13-21-14-15-23(28-21)24(26)27-2/h5,7-11,14-16,20,25H,3-4,6,12-13,17H2,1-2H3.
What are the key properties of methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate has a molecular weight of 395.57 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-butylphenyl)-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate is sourced from PubChem (CID 57002272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).