methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate

C18H19N3O5S3 — CID 44918934

IUPACmethyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C#N)c1C
InChIInChI=1S/C18H19N3O5S3/c1-11-13(10-19)17(28-15(11)18(23)26-2)20-16(22)12-5-7-21(8-6-12)29(24,25)14-4-3-9-27-14/h3-4,9,12H,5-8H2,1-2H3,(H,20,22)
InChIKeyPOFVLPYOSPBISE-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.82
Rot. Bonds5

About methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate

methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 44918934) has the molecular formula C18H19N3O5S3 and a molecular weight of 453.57 g/mol. Its IUPAC name is methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate
PubChem CID44918934
Molecular FormulaC18H19N3O5S3
Molecular Weight453.57 g/mol
Exact Mass453.05
IUPAC Namemethyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C#N)c1C
InChIInChI=1S/C18H19N3O5S3/c1-11-13(10-19)17(28-15(11)18(23)26-2)20-16(22)12-5-7-21(8-6-12)29(24,25)14-4-3-9-27-14/h3-4,9,12H,5-8H2,1-2H3,(H,20,22)
InChIKeyPOFVLPYOSPBISE-UHFFFAOYSA-N
XLogP2.82
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16800096
methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 16831280
N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831911
ethyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 41100010
N-(3,5-dimethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7960898
N-[4-(cyanomethyl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 9259749
N-(4-bromophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810583
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43976795
N-(2-hydroxy-4-methylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 9495613
N-(2,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810593
1-(4-chlorophenyl)sulfonyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)piperidine-4-carboxamide
CID 18589778
N-tert-butyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7914403

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate (CID 44918934) is methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is POFVLPYOSPBISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S3/c1-11-13(10-19)17(28-15(11)18(23)26-2)20-16(22)12-5-7-21(8-6-12)29(24,25)14-4-3-9-27-14/h3-4,9,12H,5-8H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate?
methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 453.57 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 44918934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).