carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate

C9H8Cl3N3O5S — CID 22598073

IUPACcarbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate
SMILESNC(=O)OC(=O)NCC(OC(N)=O)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl3N3O5S/c10-3-4(11)6(12)21-5(3)2(19-7(13)16)1-15-9(18)20-8(14)17/h2H,1H2,(H2,13,16)(H2,14,17)(H,15,18)
InChIKeyLTVHKQVMRJGAII-UHFFFAOYSA-N
MW376.61 g/mol
LogP2.65
Rot. Bonds4

About carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate

carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate (PubChem CID 22598073) has the molecular formula C9H8Cl3N3O5S and a molecular weight of 376.61 g/mol. Its IUPAC name is carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate.

Molecular Properties

Compound Namecarbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate
PubChem CID22598073
Molecular FormulaC9H8Cl3N3O5S
Molecular Weight376.61 g/mol
Exact Mass374.93
IUPAC Namecarbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate
SMILESNC(=O)OC(=O)NCC(OC(N)=O)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl3N3O5S/c10-3-4(11)6(12)21-5(3)2(19-7(13)16)1-15-9(18)20-8(14)17/h2H,1H2,(H2,13,16)(H2,14,17)(H,15,18)
InChIKeyLTVHKQVMRJGAII-UHFFFAOYSA-N
XLogP2.65
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate?
The IUPAC name of carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate (CID 22598073) is carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate.
What is the SMILES notation for carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate?
The canonical SMILES for carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate is NC(=O)OC(=O)NCC(OC(N)=O)c1sc(Cl)c(Cl)c1Cl.
What is the InChIKey of carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate?
The InChIKey is LTVHKQVMRJGAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3N3O5S/c10-3-4(11)6(12)21-5(3)2(19-7(13)16)1-15-9(18)20-8(14)17/h2H,1H2,(H2,13,16)(H2,14,17)(H,15,18).
What are the key properties of carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate?
carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate has a molecular weight of 376.61 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate is sourced from PubChem (CID 22598073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).