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

C23H28N2O4S2 — CID 57044457

IUPACmethyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC(Cc2ccc(N(C)C)cc2)(c2ccc[nH]2)S(C)(=O)=O)s1
InChIInChI=1S/C23H28N2O4S2/c1-25(2)18-9-7-17(8-10-18)16-23(31(4,27)28,21-6-5-15-24-21)14-13-19-11-12-20(30-19)22(26)29-3/h5-12,15,24H,13-14,16H2,1-4H3
InChIKeyLYMJGTISXXMQNX-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.04
Rot. Bonds9

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

methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate (PubChem CID 57044457) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
PubChem CID57044457
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Namemethyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC(Cc2ccc(N(C)C)cc2)(c2ccc[nH]2)S(C)(=O)=O)s1
InChIInChI=1S/C23H28N2O4S2/c1-25(2)18-9-7-17(8-10-18)16-23(31(4,27)28,21-6-5-15-24-21)14-13-19-11-12-20(30-19)22(26)29-3/h5-12,15,24H,13-14,16H2,1-4H3
InChIKeyLYMJGTISXXMQNX-UHFFFAOYSA-N
XLogP4.04
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-{[2-(3-methylthiophen-2-YL)ethyl]sulfamoyl}-1H-pyrrole-2-carboxylate
CID 22552126
Ethyl 5-(4-methylphenyl)-1-(3-{[(thiophen-2-YL)methyl]carbamoyl}propyl)-1H-pyrrole-3-carboxylate
CID 20969579
Methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2811378
Methyl 3-[3-fluoro-2-(2-fluoro-3-pyridinyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylthiophene-2-carboxylate
CID 67152705
methyl 6-(2-fluorocyclohexyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
CID 67298952
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
4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole
CID 175537177
methyl 5-[4-(dimethylamino)phenyl]-4H-thieno[3,2-b]pyrrole-2-carboxylate
CID 12380963
ethyl 2-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 101347012
ethyl 3-(1H-pyrrol-2-yl)-1-benzothiophene-2-carboxylate
CID 134860846
methyl 3-(1H-indol-6-yl)thiophene-2-carboxylate
CID 135054754

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate (CID 57044457) is methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC(Cc2ccc(N(C)C)cc2)(c2ccc[nH]2)S(C)(=O)=O)s1.
What is the InChIKey of methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
The InChIKey is LYMJGTISXXMQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-25(2)18-9-7-17(8-10-18)16-23(31(4,27)28,21-6-5-15-24-21)14-13-19-11-12-20(30-19)22(26)29-3/h5-12,15,24H,13-14,16H2,1-4H3.
What are the key properties of methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate?
methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-(dimethylamino)phenyl]-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylate is sourced from PubChem (CID 57044457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).