ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H22N2O3S2 — CID 1048080

IUPACethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCC(=O)NC(=S)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C16H22N2O3S2/c1-3-7-12(19)17-16(22)18-14-13(15(20)21-4-2)10-8-5-6-9-11(10)23-14/h3-9H2,1-2H3,(H2,17,18,19,22)
InChIKeyXPJIRTAKJUMMPJ-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1048080) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1048080
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Nameethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCC(=O)NC(=S)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C16H22N2O3S2/c1-3-7-12(19)17-16(22)18-14-13(15(20)21-4-2)10-8-5-6-9-11(10)23-14/h3-9H2,1-2H3,(H2,17,18,19,22)
InChIKeyXPJIRTAKJUMMPJ-UHFFFAOYSA-N
XLogP3.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.42
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 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
methyl 2-(hexanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954037
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15569155
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
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-(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1048080) is ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCC(=O)NC(=S)Nc1sc2c(c1C(=O)OCC)CCCC2.
What is the InChIKey of ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XPJIRTAKJUMMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-3-7-12(19)17-16(22)18-14-13(15(20)21-4-2)10-8-5-6-9-11(10)23-14/h3-9H2,1-2H3,(H2,17,18,19,22).
What are the key properties of ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 354.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1048080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).