methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate

C19H18N4O6S2 — CID 2813931

IUPACmethyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C19H18N4O6S2/c1-29-19(26)17-13(6-9-30-17)22-16(24)10-14-18(25)21-7-8-23(14)31(27,28)15-5-3-2-4-12(15)11-20/h2-6,9,14H,7-8,10H2,1H3,(H,21,25)(H,22,24)
InChIKeyQITSMYQBAMPUSU-UHFFFAOYSA-N
MW462.51 g/mol
LogP0.92
Rot. Bonds6

About methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 2813931) has the molecular formula C19H18N4O6S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID2813931
Molecular FormulaC19H18N4O6S2
Molecular Weight462.51 g/mol
Exact Mass462.07
IUPAC Namemethyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C19H18N4O6S2/c1-29-19(26)17-13(6-9-30-17)22-16(24)10-14-18(25)21-7-8-23(14)31(27,28)15-5-3-2-4-12(15)11-20/h2-6,9,14H,7-8,10H2,1H3,(H,21,25)(H,22,24)
InChIKeyQITSMYQBAMPUSU-UHFFFAOYSA-N
XLogP0.92
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18277675
methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 6975983
methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 2813546
2-[(2S)-1-(4-acetamidophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 51718679
2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 39311068
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
CID 51716885
2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
CID 110657321
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 51718191
2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
CID 110657677
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 2813931) is methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is QITSMYQBAMPUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S2/c1-29-19(26)17-13(6-9-30-17)22-16(24)10-14-18(25)21-7-8-23(14)31(27,28)15-5-3-2-4-12(15)11-20/h2-6,9,14H,7-8,10H2,1H3,(H,21,25)(H,22,24).
What are the key properties of methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2813931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).