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

C13H14N4O4S3 — CID 19727743

IUPACmethyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc(C(N)=O)c1C
InChIInChI=1S/C13H14N4O4S3/c1-5-8(12(20)21-3)11(24-9(5)10(14)19)15-7(18)4-22-13-17-16-6(2)23-13/h4H2,1-3H3,(H2,14,19)(H,15,18)
InChIKeyMAYLFMUXXNFGLT-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.83
Rot. Bonds6

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

methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19727743) has the molecular formula C13H14N4O4S3 and a molecular weight of 386.48 g/mol. Its IUPAC name is methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID19727743
Molecular FormulaC13H14N4O4S3
Molecular Weight386.48 g/mol
Exact Mass386.02
IUPAC Namemethyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc(C(N)=O)c1C
InChIInChI=1S/C13H14N4O4S3/c1-5-8(12(20)21-3)11(24-9(5)10(14)19)15-7(18)4-22-13-17-16-6(2)23-13/h4H2,1-3H3,(H2,14,19)(H,15,18)
InChIKeyMAYLFMUXXNFGLT-UHFFFAOYSA-N
XLogP1.83
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 5-carbamoyl-4-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17284734
dimethyl 5-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 30208823
methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17305297
methyl 5-carbamoyl-2-[[2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19729104
methyl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375378
dimethyl 5-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9454306
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5149159
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17303770
methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17304536
diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23987512
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 17266498

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19727743) is methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is MAYLFMUXXNFGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S3/c1-5-8(12(20)21-3)11(24-9(5)10(14)19)15-7(18)4-22-13-17-16-6(2)23-13/h4H2,1-3H3,(H2,14,19)(H,15,18).
What are the key properties of methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 386.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19727743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).