methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate

C14H16N4O4S3 — CID 47945221

IUPACmethyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nnc(N2CCOCC2)s1
InChIInChI=1S/C14H16N4O4S3/c1-21-12(20)11-9(2-7-23-11)15-10(19)8-24-14-17-16-13(25-14)18-3-5-22-6-4-18/h2,7H,3-6,8H2,1H3,(H,15,19)
InChIKeyQJDIHJQHHNAVEQ-UHFFFAOYSA-N
MW400.51 g/mol
LogP1.95
Rot. Bonds6

About methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 47945221) has the molecular formula C14H16N4O4S3 and a molecular weight of 400.51 g/mol. Its IUPAC name is methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID47945221
Molecular FormulaC14H16N4O4S3
Molecular Weight400.51 g/mol
Exact Mass400.03
IUPAC Namemethyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nnc(N2CCOCC2)s1
InChIInChI=1S/C14H16N4O4S3/c1-21-12(20)11-9(2-7-23-11)15-10(19)8-24-14-17-16-13(25-14)18-3-5-22-6-4-18/h2,7H,3-6,8H2,1H3,(H,15,19)
InChIKeyQJDIHJQHHNAVEQ-UHFFFAOYSA-N
XLogP1.95
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 47944695
N-(2-methyl-1-phenylpropyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 47945201
2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4149083
methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 79682764
methyl 3-[[2-(4-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116305
methyl 3-[[2-(1-hydroxypropan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 113244571
methyl 3-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 11837292
methyl 3-[5-(3-oxomorpholin-4-yl)pentanoylamino]thiophene-2-carboxylate
CID 58772712
methyl 3-[[2-(2,3-dichlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3288681
methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 51091396
methyl 3-[[2-(3-hydroxyazetidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55173040
methyl 3-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 103706057

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 47945221) is methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nnc(N2CCOCC2)s1.
What is the InChIKey of methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is QJDIHJQHHNAVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S3/c1-21-12(20)11-9(2-7-23-11)15-10(19)8-24-14-17-16-13(25-14)18-3-5-22-6-4-18/h2,7H,3-6,8H2,1H3,(H,15,19).
What are the key properties of methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 400.51 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 47945221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).