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

C21H21N3O2S2 — CID 19686063

IUPACethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cc(C)ccn2)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H21N3O2S2/c1-4-26-20(25)18-17(15-8-6-5-7-9-15)14(3)28-19(18)24-21(27)23-16-12-13(2)10-11-22-16/h5-12H,4H2,1-3H3,(H2,22,23,24,27)
InChIKeyNSLRWGZEXVVCMM-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.41
Rot. Bonds5

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

ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 19686063) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
PubChem CID19686063
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Nameethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cc(C)ccn2)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H21N3O2S2/c1-4-26-20(25)18-17(15-8-6-5-7-9-15)14(3)28-19(18)24-21(27)23-16-12-13(2)10-11-22-16/h5-12H,4H2,1-3H3,(H2,22,23,24,27)
InChIKeyNSLRWGZEXVVCMM-UHFFFAOYSA-N
XLogP5.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.41
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 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000
ethyl 5-methyl-4-phenyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19686569
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109
ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677704
ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680351
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate (CID 19686063) is ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2cc(C)ccn2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is NSLRWGZEXVVCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-4-26-20(25)18-17(15-8-6-5-7-9-15)14(3)28-19(18)24-21(27)23-16-12-13(2)10-11-22-16/h5-12H,4H2,1-3H3,(H2,22,23,24,27).
What are the key properties of ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate?
ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19686063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).