[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C18H21N3O5S2 — CID 27116121

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1c(-n2cccc2)sc2c1CCSC2
InChIInChI=1S/C18H21N3O5S2/c1-25-8-5-19-18(24)20-14(22)10-26-17(23)15-12-4-9-27-11-13(12)28-16(15)21-6-2-3-7-21/h2-3,6-7H,4-5,8-11H2,1H3,(H2,19,20,22,24)
InChIKeyHVHFRNZKDGXHOG-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.96
Rot. Bonds7

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 27116121) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID27116121
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1c(-n2cccc2)sc2c1CCSC2
InChIInChI=1S/C18H21N3O5S2/c1-25-8-5-19-18(24)20-14(22)10-26-17(23)15-12-4-9-27-11-13(12)28-16(15)21-6-2-3-7-21/h2-3,6-7H,4-5,8-11H2,1H3,(H2,19,20,22,24)
InChIKeyHVHFRNZKDGXHOG-UHFFFAOYSA-N
XLogP1.96
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 27116121) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is COCCNC(=O)NC(=O)COC(=O)c1c(-n2cccc2)sc2c1CCSC2.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is HVHFRNZKDGXHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-25-8-5-19-18(24)20-14(22)10-26-17(23)15-12-4-9-27-11-13(12)28-16(15)21-6-2-3-7-21/h2-3,6-7H,4-5,8-11H2,1H3,(H2,19,20,22,24).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 27116121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).