propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate

C17H23N3O4S2 — CID 4933539

IUPACpropyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C17H23N3O4S2/c1-2-9-24-13(22)8-7-12(21)19-17(25)20-16-14(15(18)23)10-5-3-4-6-11(10)26-16/h2-9H2,1H3,(H2,18,23)(H2,19,20,21,25)
InChIKeyRAZAJJGWHXQGFX-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.27
Rot. Bonds7

About propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate

propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4933539) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate
PubChem CID4933539
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Namepropyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C17H23N3O4S2/c1-2-9-24-13(22)8-7-12(21)19-17(25)20-16-14(15(18)23)10-5-3-4-6-11(10)26-16/h2-9H2,1H3,(H2,18,23)(H2,19,20,21,25)
InChIKeyRAZAJJGWHXQGFX-UHFFFAOYSA-N
XLogP2.27
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1048080
ethyl 2-[[4-oxo-4-(3-phenylpropoxy)butanoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4934705
2-[(2-cyclopentylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 54786366
2-[(2-phenylacetyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3362077
methyl 2-(hexanoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954037
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
methyl N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamate
CID 2932152
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3392219

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate (CID 4933539) is propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is RAZAJJGWHXQGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-2-9-24-13(22)8-7-12(21)19-17(25)20-16-14(15(18)23)10-5-3-4-6-11(10)26-16/h2-9H2,1H3,(H2,18,23)(H2,19,20,21,25).
What are the key properties of propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate?
propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 397.52 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4933539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).