ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H22N2O4S2 — CID 15569155

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)CNC(=S)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C16H22N2O4S2/c1-3-21-12(19)9-17-16(23)18-14-13(15(20)22-4-2)10-7-5-6-8-11(10)24-14/h3-9H2,1-2H3,(H2,17,18,23)
InChIKeyRPCGCCXELLMBNY-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.65
Rot. Bonds6

About ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 15569155) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID15569155
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)CNC(=S)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C16H22N2O4S2/c1-3-21-12(19)9-17-16(23)18-14-13(15(20)22-4-2)10-7-5-6-8-11(10)24-14/h3-9H2,1-2H3,(H2,17,18,23)
InChIKeyRPCGCCXELLMBNY-UHFFFAOYSA-N
XLogP2.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
ethyl 2-(octylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19651069
ethyl 2-(octylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19651075
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1048080
ethyl 2-(thiophen-2-ylmethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19653590
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride
CID 163325879

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 15569155) is ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)CNC(=S)Nc1sc2c(c1C(=O)OCC)CCCC2.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RPCGCCXELLMBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-3-21-12(19)9-17-16(23)18-14-13(15(20)22-4-2)10-7-5-6-8-11(10)24-14/h3-9H2,1-2H3,(H2,17,18,23).
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 370.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 15569155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).