methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate

C21H28N2O2S2 — CID 19650994

IUPACmethyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCCCCC(C)NC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H28N2O2S2/c1-5-6-8-11-14(2)22-21(26)23-19-18(20(24)25-4)17(15(3)27-19)16-12-9-7-10-13-16/h7,9-10,12-14H,5-6,8,11H2,1-4H3,(H2,22,23,26)
InChIKeyWCLRPFDBZYTYPB-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.77
Rot. Bonds8

About methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19650994) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19650994
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Namemethyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCCCCC(C)NC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H28N2O2S2/c1-5-6-8-11-14(2)22-21(26)23-19-18(20(24)25-4)17(15(3)27-19)16-12-9-7-10-13-16/h7,9-10,12-14H,5-6,8,11H2,1-4H3,(H2,22,23,26)
InChIKeyWCLRPFDBZYTYPB-UHFFFAOYSA-N
XLogP5.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.77
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

methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
methyl 2-(heptan-2-ylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
CID 19650981
methyl 2-(2-ethylhexylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19651805
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 2955766
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19648865
methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655567

Frequently Asked Questions

What is the IUPAC name of methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate (CID 19650994) is methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate is CCCCCC(C)NC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is WCLRPFDBZYTYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-5-6-8-11-14(2)22-21(26)23-19-18(20(24)25-4)17(15(3)27-19)16-12-9-7-10-13-16/h7,9-10,12-14H,5-6,8,11H2,1-4H3,(H2,22,23,26).
What are the key properties of methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 404.60 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19650994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).