methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C23H23N3O3S2 — CID 2211573

IUPACmethyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(N(C)C(C)=O)cc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H23N3O3S2/c1-14-19(16-8-6-5-7-9-16)20(22(28)29-4)21(31-14)25-23(30)24-17-10-12-18(13-11-17)26(3)15(2)27/h5-13H,1-4H3,(H2,24,25,30)
InChIKeyKQKZHBALVDYRAY-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.30
Rot. Bonds5

About methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 2211573) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID2211573
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Namemethyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(N(C)C(C)=O)cc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H23N3O3S2/c1-14-19(16-8-6-5-7-9-16)20(22(28)29-4)21(31-14)25-23(30)24-17-10-12-18(13-11-17)26(3)15(2)27/h5-13H,1-4H3,(H2,24,25,30)
InChIKeyKQKZHBALVDYRAY-UHFFFAOYSA-N
XLogP5.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.30
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

methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655567
ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680351
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19676680
N-methyl-N-[4-(phenylcarbamothioylamino)phenyl]acetamide
CID 870312
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19648865
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109
methyl 5-methyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19679632
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 2211573) is methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccc(N(C)C(C)=O)cc2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is KQKZHBALVDYRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-14-19(16-8-6-5-7-9-16)20(22(28)29-4)21(31-14)25-23(30)24-17-10-12-18(13-11-17)26(3)15(2)27/h5-13H,1-4H3,(H2,24,25,30).
What are the key properties of methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2211573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).