ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate

C15H20N2O3S2 — CID 2373846

IUPACethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)C2CC2)sc(C)c1CC
InChIInChI=1S/C15H20N2O3S2/c1-4-10-8(3)22-13(11(10)14(19)20-5-2)17-15(21)16-12(18)9-6-7-9/h9H,4-7H2,1-3H3,(H2,16,17,18,21)
InChIKeyBHQURJSLNQDQPV-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 2373846) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID2373846
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Nameethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)C2CC2)sc(C)c1CC
InChIInChI=1S/C15H20N2O3S2/c1-4-10-8(3)22-13(11(10)14(19)20-5-2)17-15(21)16-12(18)9-6-7-9/h9H,4-7H2,1-3H3,(H2,16,17,18,21)
InChIKeyBHQURJSLNQDQPV-UHFFFAOYSA-N
XLogP3.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-aminocyclopentanecarbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677206
ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373718
ethyl 2-[[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3319911
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 4-ethyl-5-methyl-2-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate;hydrochloride
CID 120616863
ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
CID 2373848
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 40576434
ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 43132157
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate (CID 2373846) is ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)C2CC2)sc(C)c1CC.
What is the InChIKey of ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is BHQURJSLNQDQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-4-10-8(3)22-13(11(10)14(19)20-5-2)17-15(21)16-12(18)9-6-7-9/h9H,4-7H2,1-3H3,(H2,16,17,18,21).
What are the key properties of ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2373846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).