[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C19H22N2O2S3 — CID 9347668

IUPAC[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(N(Cc2cccs2)C(=O)CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C19H22N2O2S3/c1-23-16-8-6-15(7-9-16)21(13-17-5-4-12-25-17)18(22)14-26-19(24)20-10-2-3-11-20/h4-9,12H,2-3,10-11,13-14H2,1H3
InChIKeyQVRUKWIDMZDUMD-UHFFFAOYSA-N
MW406.60 g/mol
LogP4.40
Rot. Bonds6

About [2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 9347668) has the molecular formula C19H22N2O2S3 and a molecular weight of 406.60 g/mol. Its IUPAC name is [2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID9347668
Molecular FormulaC19H22N2O2S3
Molecular Weight406.60 g/mol
Exact Mass406.08
IUPAC Name[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(N(Cc2cccs2)C(=O)CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C19H22N2O2S3/c1-23-16-8-6-15(7-9-16)21(13-17-5-4-12-25-17)18(22)14-26-19(24)20-10-2-3-11-20/h4-9,12H,2-3,10-11,13-14H2,1H3
InChIKeyQVRUKWIDMZDUMD-UHFFFAOYSA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78765929
N-(4-methoxyphenyl)-1-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 55757398
N-(4-methoxyphenyl)-2-(3-methoxyphenyl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35041458
N-(4-methoxyphenyl)-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8693164
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 17421377
N-(4-methoxyphenyl)-3-piperidin-4-yl-N-(thiophen-2-ylmethyl)butanamide;hydrochloride
CID 119688269
cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 129467519
N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 8788912
(2R)-N-(4-methoxyphenyl)-4-methyl-N-(thiophen-2-ylmethyl)morpholine-2-carboxamide
CID 124508136
N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)hexa-2,4-dienamide
CID 76858086
(3S)-1-cyclopentyl-N-(4-methoxyphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 9119491
[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970152

Frequently Asked Questions

What is the IUPAC name of [2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 9347668) is [2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate is COc1ccc(N(Cc2cccs2)C(=O)CSC(=S)N2CCCC2)cc1.
What is the InChIKey of [2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is QVRUKWIDMZDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S3/c1-23-16-8-6-15(7-9-16)21(13-17-5-4-12-25-17)18(22)14-26-19(24)20-10-2-3-11-20/h4-9,12H,2-3,10-11,13-14H2,1H3.
What are the key properties of [2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 406.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 9347668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).