methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate

C18H23N5O4S2 — CID 17370811

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)Cc2cccn2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H23N5O4S2/c1-10-13(17(26)27-5)15(29-14(10)16(25)22(2)3)19-18(28)21-20-12(24)9-11-7-6-8-23(11)4/h6-8H,9H2,1-5H3,(H,20,24)(H2,19,21,28)
InChIKeyRPMOGDZNOPCBBS-UHFFFAOYSA-N
MW437.55 g/mol
LogP1.44
Rot. Bonds5

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 17370811) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
PubChem CID17370811
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)Cc2cccn2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H23N5O4S2/c1-10-13(17(26)27-5)15(29-14(10)16(25)22(2)3)19-18(28)21-20-12(24)9-11-7-6-8-23(11)4/h6-8H,9H2,1-5H3,(H,20,24)(H2,19,21,28)
InChIKeyRPMOGDZNOPCBBS-UHFFFAOYSA-N
XLogP1.44
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.44
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'}

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Related Compounds

methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2955981
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioylamino]thiophene-3-carboxylate
CID 17378667
methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2955043
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647713
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19687090
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
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
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680149

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate (CID 17370811) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NNC(=O)Cc2cccn2C)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is RPMOGDZNOPCBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c1-10-13(17(26)27-5)15(29-14(10)16(25)22(2)3)19-18(28)21-20-12(24)9-11-7-6-8-23(11)4/h6-8H,9H2,1-5H3,(H,20,24)(H2,19,21,28).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 437.55 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 17370811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).