methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate

C17H16N2O3S2 — CID 84560589

IUPACmethyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O3S2/c1-11-7-14(17(21)22-2)16(24-11)19-15(20)10-23-9-13-5-3-12(8-18)4-6-13/h3-7H,9-10H2,1-2H3,(H,19,20)
InChIKeyVXNSYDOWDGVVSC-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.59
Rot. Bonds6

About methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 84560589) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID84560589
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Namemethyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O3S2/c1-11-7-14(17(21)22-2)16(24-11)19-15(20)10-23-9-13-5-3-12(8-18)4-6-13/h3-7H,9-10H2,1-2H3,(H,19,20)
InChIKeyVXNSYDOWDGVVSC-UHFFFAOYSA-N
XLogP3.59
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 55249535
2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569937
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 84554828
2-[(4-cyanophenyl)methylsulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 146084163
2-chloro-4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 55876499
N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 55760326
2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide
CID 55908733
2-[(4-cyanophenyl)methylsulfanyl]-N-(3-phenyl-1,2-thiazol-5-yl)acetamide
CID 86974990
methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17307824
methyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727966
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 119192247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 84560589) is methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)CSCc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is VXNSYDOWDGVVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-11-7-14(17(21)22-2)16(24-11)19-15(20)10-23-9-13-5-3-12(8-18)4-6-13/h3-7H,9-10H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 84560589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).