ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C16H22N2O4S3 — CID 4832468

IUPACethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSC(=S)N2CCOCC2)sc(C)c1C
InChIInChI=1S/C16H22N2O4S3/c1-4-22-15(20)13-10(2)11(3)25-14(13)17-12(19)9-24-16(23)18-5-7-21-8-6-18/h4-9H2,1-3H3,(H,17,19)
InChIKeyCBEDMWJGOGWNAN-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.83
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 4832468) has the molecular formula C16H22N2O4S3 and a molecular weight of 402.56 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID4832468
Molecular FormulaC16H22N2O4S3
Molecular Weight402.56 g/mol
Exact Mass402.07
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSC(=S)N2CCOCC2)sc(C)c1C
InChIInChI=1S/C16H22N2O4S3/c1-4-22-15(20)13-10(2)11(3)25-14(13)17-12(19)9-24-16(23)18-5-7-21-8-6-18/h4-9H2,1-3H3,(H,17,19)
InChIKeyCBEDMWJGOGWNAN-UHFFFAOYSA-N
XLogP2.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 4832468) is ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSC(=S)N2CCOCC2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is CBEDMWJGOGWNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S3/c1-4-22-15(20)13-10(2)11(3)25-14(13)17-12(19)9-24-16(23)18-5-7-21-8-6-18/h4-9H2,1-3H3,(H,17,19).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 402.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4832468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).