ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate

C20H19N3O2S2 — CID 990430

IUPACethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cc(C)ccn1
InChIInChI=1S/C20H19N3O2S2/c1-3-25-19(24)15-12-16(14-7-5-4-6-8-14)27-18(15)23-20(26)22-17-11-13(2)9-10-21-17/h4-12H,3H2,1-2H3,(H2,21,22,23,26)
InChIKeyGKICENBQLWJWFF-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.10
Rot. Bonds5

About ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 990430) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID990430
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Nameethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cc(C)ccn1
InChIInChI=1S/C20H19N3O2S2/c1-3-25-19(24)15-12-16(14-7-5-4-6-8-14)27-18(15)23-20(26)22-17-11-13(2)9-10-21-17/h4-12H,3H2,1-2H3,(H2,21,22,23,26)
InChIKeyGKICENBQLWJWFF-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 990430) is ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cc(C)ccn1.
What is the InChIKey of ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is GKICENBQLWJWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-3-25-19(24)15-12-16(14-7-5-4-6-8-14)27-18(15)23-20(26)22-17-11-13(2)9-10-21-17/h4-12H,3H2,1-2H3,(H2,21,22,23,26).
What are the key properties of ethyl 2-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[(4-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-[(4-methyl-2-pyridinyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 990430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).