methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C16H17N3O2S2 — CID 971892

IUPACmethyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCc2ccccn2)sc2c1CCC2
InChIInChI=1S/C16H17N3O2S2/c1-21-15(20)13-11-6-4-7-12(11)23-14(13)19-16(22)18-9-10-5-2-3-8-17-10/h2-3,5,8H,4,6-7,9H2,1H3,(H2,18,19,22)
InChIKeyCORVVGHWWSGABV-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 971892) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID971892
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Namemethyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCc2ccccn2)sc2c1CCC2
InChIInChI=1S/C16H17N3O2S2/c1-21-15(20)13-11-6-4-7-12(11)23-14(13)19-16(22)18-9-10-5-2-3-8-17-10/h2-3,5,8H,4,6-7,9H2,1H3,(H2,18,19,22)
InChIKeyCORVVGHWWSGABV-UHFFFAOYSA-N
XLogP2.90
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 2450646
methyl 2-[(2-pyrazinylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 822711
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
Methyl 4-ethyl-5-methyl-2-[(pyridin-3-ylcarbamothioyl)amino]thiophene-3-carboxylate
CID 972224
Ethyl 5-ethyl-4-methyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2110610
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2568416
Methyl 5-ethyl-2-({[1-(pyridin-4-yl)ethyl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2956608
Ethyl 2-[({1-[4,5-dimethyl-2-(1H-pyrrol-1-YL)thiophen-3-YL]ethyl}carbamoyl)amino]benzoate
CID 16011339
Ethyl 2-amino-4-(5-methyl-2-pyridinyl)thiophene-3-carboxylate
CID 2795615
methyl 2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718813
Methyl 4-ethyl-5-methyl-2-(3-(pyridin-2-ylmethyl)thioureido)thiophene-3-carboxylate
CID 970016
methyl 4-[[[2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]methyl]benzoate
CID 171357125

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 971892) is methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NCc2ccccn2)sc2c1CCC2.
What is the InChIKey of methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is CORVVGHWWSGABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-21-15(20)13-11-6-4-7-12(11)23-14(13)19-16(22)18-9-10-5-2-3-8-17-10/h2-3,5,8H,4,6-7,9H2,1H3,(H2,18,19,22).
What are the key properties of methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 347.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 971892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).