ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate

C22H28N2O2S2 — CID 19650495

IUPACethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCCCCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H28N2O2S2/c1-3-26-21(25)19-18(16-11-7-6-8-12-16)15(2)28-20(19)24-22(27)23-17-13-9-4-5-10-14-17/h6-8,11-12,17H,3-5,9-10,13-14H2,1-2H3,(H2,23,24,27)
InChIKeyVSOBZQYWDMBCKW-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.91
Rot. Bonds5

About ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19650495) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19650495
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC Nameethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCCCCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H28N2O2S2/c1-3-26-21(25)19-18(16-11-7-6-8-12-16)15(2)28-20(19)24-22(27)23-17-13-9-4-5-10-14-17/h6-8,11-12,17H,3-5,9-10,13-14H2,1-2H3,(H2,23,24,27)
InChIKeyVSOBZQYWDMBCKW-UHFFFAOYSA-N
XLogP5.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2954269
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 2955766
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
ethyl 5-methyl-4-phenyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19686569
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19686063
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate (CID 19650495) is ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC2CCCCCC2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is VSOBZQYWDMBCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-3-26-21(25)19-18(16-11-7-6-8-12-16)15(2)28-20(19)24-22(27)23-17-13-9-4-5-10-14-17/h6-8,11-12,17H,3-5,9-10,13-14H2,1-2H3,(H2,23,24,27).
What are the key properties of ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 416.61 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19650495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).