ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate

C21H21ClN4O3S2 — CID 141193588

IUPACethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=S)C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C21H21ClN4O3S2/c1-2-29-21(28)15-12-16(22)17(23-13-15)25-8-10-26(11-9-25)20(31)19(30)24-18(27)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,24,27,30)
InChIKeySMHGTHIYGUMQGX-UHFFFAOYSA-N
MW477.01 g/mol
LogP3.12
Rot. Bonds4

About ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate

ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate (PubChem CID 141193588) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
PubChem CID141193588
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Nameethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=S)C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C21H21ClN4O3S2/c1-2-29-21(28)15-12-16(22)17(23-13-15)25-8-10-26(11-9-25)20(31)19(30)24-18(27)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,24,27,30)
InChIKeySMHGTHIYGUMQGX-UHFFFAOYSA-N
XLogP3.12
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 91898709
ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 68913400
ethyl 5-chloro-6-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 24750878
ethyl 5-chloro-6-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 54584960
ethyl 6-(4-aminopiperidin-1-yl)-5-chloropyridine-3-carboxylate;dihydrochloride
CID 68842869
CID 87867883
CID 87867883
ethyl 6-[4-[(4-tert-butylphenyl)carbamoyl]piperidin-1-yl]-5-chloropyridine-3-carboxylate
CID 24751145
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 133270887
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 11620159
5-chloro-6-[4-[(2,6-dimethoxyphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141193590
4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 68916173

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate (CID 141193588) is ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=S)C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The InChIKey is SMHGTHIYGUMQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-2-29-21(28)15-12-16(22)17(23-13-15)25-8-10-26(11-9-25)20(31)19(30)24-18(27)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,24,27,30).
What are the key properties of ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(2-benzamido-2-sulfanylideneethanethioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate is sourced from PubChem (CID 141193588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).