[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate

C18H17N3O6S — CID 2403834

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1OC
InChIInChI=1S/C18H17N3O6S/c1-25-13-4-3-11(7-14(13)26-2)17(24)20-9-16(23)27-10-15(22)21-18-12(8-19)5-6-28-18/h3-7H,9-10H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyPKBLVBSTMSMIQA-UHFFFAOYSA-N
MW403.42 g/mol
LogP1.55
Rot. Bonds8

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate (PubChem CID 2403834) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
PubChem CID2403834
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1OC
InChIInChI=1S/C18H17N3O6S/c1-25-13-4-3-11(7-14(13)26-2)17(24)20-9-16(23)27-10-15(22)21-18-12(8-19)5-6-28-18/h3-7H,9-10H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyPKBLVBSTMSMIQA-UHFFFAOYSA-N
XLogP1.55
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate (CID 2403834) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1OC.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The InChIKey is PKBLVBSTMSMIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-25-13-4-3-11(7-14(13)26-2)17(24)20-9-16(23)27-10-15(22)21-18-12(8-19)5-6-28-18/h3-7H,9-10H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate has a molecular weight of 403.42 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 2403834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).