methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate

C17H19N3O4S — CID 2209228

IUPACmethyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate
SMILESCCc1c(C(=O)NNC(=O)Nc2ccccc2C(=O)OC)csc1C
InChIInChI=1S/C17H19N3O4S/c1-4-11-10(2)25-9-13(11)15(21)19-20-17(23)18-14-8-6-5-7-12(14)16(22)24-3/h5-9H,4H2,1-3H3,(H,19,21)(H2,18,20,23)
InChIKeyPIIPUNLGHJSILM-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate

methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate (PubChem CID 2209228) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate
PubChem CID2209228
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Namemethyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate
SMILESCCc1c(C(=O)NNC(=O)Nc2ccccc2C(=O)OC)csc1C
InChIInChI=1S/C17H19N3O4S/c1-4-11-10(2)25-9-13(11)15(21)19-20-17(23)18-14-8-6-5-7-12(14)16(22)24-3/h5-9H,4H2,1-3H3,(H,19,21)(H2,18,20,23)
InChIKeyPIIPUNLGHJSILM-UHFFFAOYSA-N
XLogP2.87
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanophenyl)-4-ethyl-5-methylthiophene-3-carboxamide
CID 6468804
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-(thiophen-2-ylcarbamoylamino)benzoate
CID 3235857
methyl 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]benzoate
CID 43403969
methyl 2-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916667
methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate
CID 43623371
methyl 4-ethyl-5-phenylthiophene-3-carboxylate
CID 114748225
methyl 2-[[2-(ethylamino)-2-oxoacetyl]amino]benzoate
CID 108512394
methyl 2-[[2-(2-bromopropanoylamino)benzoyl]amino]benzoate
CID 11761289
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate (CID 2209228) is methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate is CCc1c(C(=O)NNC(=O)Nc2ccccc2C(=O)OC)csc1C.
What is the InChIKey of methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate?
The InChIKey is PIIPUNLGHJSILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-4-11-10(2)25-9-13(11)15(21)19-20-17(23)18-14-8-6-5-7-12(14)16(22)24-3/h5-9H,4H2,1-3H3,(H,19,21)(H2,18,20,23).
What are the key properties of methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate?
methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-ethyl-5-methylthiophene-3-carbonyl)amino]carbamoylamino]benzoate is sourced from PubChem (CID 2209228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).