ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate

C20H19N3O2S2 — CID 990429

IUPACethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cccc(C)n1
InChIInChI=1S/C20H19N3O2S2/c1-3-25-19(24)15-12-16(14-9-5-4-6-10-14)27-18(15)23-20(26)22-17-11-7-8-13(2)21-17/h4-12H,3H2,1-2H3,(H2,21,22,23,26)
InChIKeyYWWWFWKNQUIDIL-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.10
Rot. Bonds5

About ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 990429) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID990429
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Nameethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cccc(C)n1
InChIInChI=1S/C20H19N3O2S2/c1-3-25-19(24)15-12-16(14-9-5-4-6-10-14)27-18(15)23-20(26)22-17-11-7-8-13(2)21-17/h4-12H,3H2,1-2H3,(H2,21,22,23,26)
InChIKeyYWWWFWKNQUIDIL-UHFFFAOYSA-N
XLogP5.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.10
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-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1494229
Ethyl 4-phenyl-2-(phenylamino)thiazole-5-carboxylate
CID 10853437
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({6-[(2-hydroxy-2-methylpropoxy)methyl]pyridin-2-yl}amino)thiophene-3-carboxamide
CID 25110598
Ethyl 2-({[(4-methyl-2-pyridinyl)amino]carbothioyl}amino)-5-phenyl-3-thiophenecarboxylate
CID 990430
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
Ethyl 2-({[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}amino)-4-phenyl-3-thiophenecarboxylate
CID 2130669
2-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester
CID 3168202
Ethyl 2-(2-amino-4-pyridinyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 90643537
Ethyl 6-(5-anilino-4-ethoxycarbonyl-3-phenylthiophen-2-yl)-2-methylpyridine-3-carboxylate
CID 164617671
Ethyl 4-phenyl-2-(4-toluidino)-1,3-thiazole-5-carboxylate
CID 5048602
Ethyl 4-{[(2Z)-2-[(6-methylpyridin-2-YL)imino]-4-oxo-1,3-thiazolidin-5-YL]methyl}benzoate
CID 135508659
Ethyl 2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1735849

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 990429) is ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cccc(C)n1.
What is the InChIKey of ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is YWWWFWKNQUIDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-3-25-19(24)15-12-16(14-9-5-4-6-10-14)27-18(15)23-20(26)22-17-11-7-8-13(2)21-17/h4-12H,3H2,1-2H3,(H2,21,22,23,26).
What are the key properties of ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 397.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 990429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).