methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate

C17H21N3O5S2 — CID 4788294

IUPACmethyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1C
InChIInChI=1S/C17H21N3O5S2/c1-11-14(17(22)25-3)12(2)18-15(11)16(21)19-6-8-20(9-7-19)27(23,24)13-5-4-10-26-13/h4-5,10,18H,6-9H2,1-3H3
InChIKeyIVIJWSJNTBAUMQ-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.63
Rot. Bonds4

About methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate (PubChem CID 4788294) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate
PubChem CID4788294
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Namemethyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1C
InChIInChI=1S/C17H21N3O5S2/c1-11-14(17(22)25-3)12(2)18-15(11)16(21)19-6-8-20(9-7-19)27(23,24)13-5-4-10-26-13/h4-5,10,18H,6-9H2,1-3H3
InChIKeyIVIJWSJNTBAUMQ-UHFFFAOYSA-N
XLogP1.63
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
N-[4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 42087714
(3-methylfuran-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17410586
propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27852758
(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798322
furan-2-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 756358
(5-ethylthiophen-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217513
(4,5-dimethylthiophen-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17024355
(6-methyl-3-pyridinyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148460
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 4785102
(2,5-dimethylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 8924469
(2-hydroxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068353

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate (CID 4788294) is methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate?
The InChIKey is IVIJWSJNTBAUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-11-14(17(22)25-3)12(2)18-15(11)16(21)19-6-8-20(9-7-19)27(23,24)13-5-4-10-26-13/h4-5,10,18H,6-9H2,1-3H3.
What are the key properties of methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4788294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).