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

C22H30N2O2S2 — CID 19650907

IUPACethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCCCCCCNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C22H30N2O2S2/c1-4-6-7-8-12-15-23-22(27)24-20-19(21(25)26-5-2)18(16(3)28-20)17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15H2,1-3H3,(H2,23,24,27)
InChIKeyGOSOOPMIAJQSJU-UHFFFAOYSA-N
MW418.63 g/mol
LogP6.16
Rot. Bonds10

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

ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19650907) has the molecular formula C22H30N2O2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19650907
Molecular FormulaC22H30N2O2S2
Molecular Weight418.63 g/mol
Exact Mass418.17
IUPAC Nameethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCCCCCCNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C22H30N2O2S2/c1-4-6-7-8-12-15-23-22(27)24-20-19(21(25)26-5-2)18(16(3)28-20)17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15H2,1-3H3,(H2,23,24,27)
InChIKeyGOSOOPMIAJQSJU-UHFFFAOYSA-N
XLogP6.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138
ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651342
ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650291
ethyl 5-methyl-4-phenyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19686569
methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994
methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19651805
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495
ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate (CID 19650907) is ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate is CCCCCCCNC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is GOSOOPMIAJQSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S2/c1-4-6-7-8-12-15-23-22(27)24-20-19(21(25)26-5-2)18(16(3)28-20)17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15H2,1-3H3,(H2,23,24,27).
What are the key properties of ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 418.63 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19650907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).