ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate

C11H13NO2S2 — CID 171987489

IUPACethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate
SMILESCCOC(=O)c1c2c(sc(=S)c1N)CCC2
InChIInChI=1S/C11H13NO2S2/c1-2-14-10(13)8-6-4-3-5-7(6)16-11(15)9(8)12/h2-5,12H2,1H3
InChIKeyVSLNSURHHZYFCM-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.73
Rot. Bonds2

About ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate

ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate (PubChem CID 171987489) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate
PubChem CID171987489
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Nameethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate
SMILESCCOC(=O)c1c2c(sc(=S)c1N)CCC2
InChIInChI=1S/C11H13NO2S2/c1-2-14-10(13)8-6-4-3-5-7(6)16-11(15)9(8)12/h2-5,12H2,1H3
InChIKeyVSLNSURHHZYFCM-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53475213
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 81084186
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 82310148
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 65142616
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-dimethylazanium
CID 7047611
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate (CID 171987489) is ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate is CCOC(=O)c1c2c(sc(=S)c1N)CCC2.
What is the InChIKey of ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate?
The InChIKey is VSLNSURHHZYFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-2-14-10(13)8-6-4-3-5-7(6)16-11(15)9(8)12/h2-5,12H2,1H3.
What are the key properties of ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate?
ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate is sourced from PubChem (CID 171987489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).