methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C16H17ClN4O4S3 — CID 2955981

IUPACmethyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2ccc(Cl)s2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C16H17ClN4O4S3/c1-7-10(15(24)25-4)13(28-11(7)14(23)21(2)3)18-16(26)20-19-12(22)8-5-6-9(17)27-8/h5-6H,1-4H3,(H,19,22)(H2,18,20,26)
InChIKeyBBIDTPDMZGSUIQ-UHFFFAOYSA-N
MW460.99 g/mol
LogP2.89
Rot. Bonds4

About methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 2955981) has the molecular formula C16H17ClN4O4S3 and a molecular weight of 460.99 g/mol. Its IUPAC name is methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID2955981
Molecular FormulaC16H17ClN4O4S3
Molecular Weight460.99 g/mol
Exact Mass460.01
IUPAC Namemethyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2ccc(Cl)s2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C16H17ClN4O4S3/c1-7-10(15(24)25-4)13(28-11(7)14(23)21(2)3)18-16(26)20-19-12(22)8-5-6-9(17)27-8/h5-6H,1-4H3,(H,19,22)(H2,18,20,26)
InChIKeyBBIDTPDMZGSUIQ-UHFFFAOYSA-N
XLogP2.89
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioylamino]thiophene-3-carboxylate
CID 17378667
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 17370811
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1245265
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680149
methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4205086
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651567
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19649506
methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2211430

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 2955981) is methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)NNC(=O)c2ccc(Cl)s2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is BBIDTPDMZGSUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4S3/c1-7-10(15(24)25-4)13(28-11(7)14(23)21(2)3)18-16(26)20-19-12(22)8-5-6-9(17)27-8/h5-6H,1-4H3,(H,19,22)(H2,18,20,26).
What are the key properties of methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 460.99 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2955981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).