methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate

C19H17N3O2S2 — CID 19655567

IUPACmethyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cccnc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C19H17N3O2S2/c1-12-15(13-7-4-3-5-8-13)16(18(23)24-2)17(26-12)22-19(25)21-14-9-6-10-20-11-14/h3-11H,1-2H3,(H2,21,22,25)
InChIKeyCPFWGXVWFIICHT-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.71
Rot. Bonds4

About methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19655567) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19655567
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Namemethyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cccnc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C19H17N3O2S2/c1-12-15(13-7-4-3-5-8-13)16(18(23)24-2)17(26-12)22-19(25)21-14-9-6-10-20-11-14/h3-11H,1-2H3,(H2,21,22,25)
InChIKeyCPFWGXVWFIICHT-UHFFFAOYSA-N
XLogP4.71
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.71
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 4-ethyl-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 972224
methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2211573
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 5-methyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19679632
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19648865
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19676680
methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 1179205
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
ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19686063
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate (CID 19655567) is methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cccnc2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is CPFWGXVWFIICHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-12-15(13-7-4-3-5-8-13)16(18(23)24-2)17(26-12)22-19(25)21-14-9-6-10-20-11-14/h3-11H,1-2H3,(H2,21,22,25).
What are the key properties of methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19655567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).