ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate

C14H15N3O2S2 — CID 2448719

IUPACethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)Nc2cccnc2)cc1C
InChIInChI=1S/C14H15N3O2S2/c1-3-19-13(18)12-9(2)7-11(21-12)17-14(20)16-10-5-4-6-15-8-10/h4-8H,3H2,1-2H3,(H2,16,17,20)
InChIKeyKHKWTWOFOVUKGW-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.44
Rot. Bonds4

About ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate

ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 2448719) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID2448719
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Nameethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)Nc2cccnc2)cc1C
InChIInChI=1S/C14H15N3O2S2/c1-3-19-13(18)12-9(2)7-11(21-12)17-14(20)16-10-5-4-6-15-8-10/h4-8H,3H2,1-2H3,(H2,16,17,20)
InChIKeyKHKWTWOFOVUKGW-UHFFFAOYSA-N
XLogP3.44
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 2400615
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
methyl 4-ethyl-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 972224
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
CID 8626436
ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
CID 2373848
ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate
CID 8626438
methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 9238604
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
ethyl 3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 24569527

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate (CID 2448719) is ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=S)Nc2cccnc2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is KHKWTWOFOVUKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-3-19-13(18)12-9(2)7-11(21-12)17-14(20)16-10-5-4-6-15-8-10/h4-8H,3H2,1-2H3,(H2,16,17,20).
What are the key properties of ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate?
ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate has a molecular weight of 321.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2448719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).