5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid

C33H31F3N4O8S4 — CID 159196911

IUPAC5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(C(=O)NCC(=O)c2ccccc2)c(SC)s1.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(C(=O)NCC(=O)c2ccccc2)c(SC)s1
InChIInChI=1S/C16H15NO4S2.C15H15N3O2S2.C2HF3O2/c1-21-15(20)13-8-11(16(22-2)23-13)14(19)17-9-12(18)10-6-4-3-5-7-10;1-21-15-10(7-12(22-15)13(16)17)14(20)18-8-11(19)9-5-3-2-4-6-9;3-2(4,5)1(6)7/h3-8H,9H2,1-2H3,(H,17,19);2-7H,8H2,1H3,(H3,16,17)(H,18,20);(H,6,7)
InChIKeyBVZQLZBDESKKKJ-UHFFFAOYSA-N
MW796.89 g/mol
LogP5.87
Rot. Bonds12

About 5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid

5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 159196911) has the molecular formula C33H31F3N4O8S4 and a molecular weight of 796.89 g/mol. Its IUPAC name is 5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID159196911
Molecular FormulaC33H31F3N4O8S4
Molecular Weight796.89 g/mol
Exact Mass796.10
IUPAC Name5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(C(=O)NCC(=O)c2ccccc2)c(SC)s1.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(C(=O)NCC(=O)c2ccccc2)c(SC)s1
InChIInChI=1S/C16H15NO4S2.C15H15N3O2S2.C2HF3O2/c1-21-15(20)13-8-11(16(22-2)23-13)14(19)17-9-12(18)10-6-4-3-5-7-10;1-21-15-10(7-12(22-15)13(16)17)14(20)18-8-11(19)9-5-3-2-4-6-9;3-2(4,5)1(6)7/h3-8H,9H2,1-2H3,(H,17,19);2-7H,8H2,1H3,(H3,16,17)(H,18,20);(H,6,7)
InChIKeyBVZQLZBDESKKKJ-UHFFFAOYSA-N
XLogP5.87
TPSA205.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.89
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-5-carbamimidoyl-2-methylsulfanylthiophene-3-carboxamide
CID 18536844
4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide
CID 18537123
N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide
CID 70074081
methyl 4-(2-bromoacetyl)-5-methylsulfanylthiophene-2-carboxylate
CID 18536769
4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 11852588
5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 10056294
methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate
CID 18536947
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
4-(3-methoxy-5-phenylphenyl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
CID 21057109
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzamide
CID 108808081
methyl 5-methylsulfanyl-4-(naphthalene-1-carbonylamino)thiophene-2-carboxylate
CID 18537299
(2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate
CID 87957181

Frequently Asked Questions

What is the IUPAC name of 5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid (CID 159196911) is 5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cc(C(=O)NCC(=O)c2ccccc2)c(SC)s1.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(C(=O)NCC(=O)c2ccccc2)c(SC)s1.
What is the InChIKey of 5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BVZQLZBDESKKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S2.C15H15N3O2S2.C2HF3O2/c1-21-15(20)13-8-11(16(22-2)23-13)14(19)17-9-12(18)10-6-4-3-5-7-10;1-21-15-10(7-12(22-15)13(16)17)14(20)18-8-11(19)9-5-3-2-4-6-9;3-2(4,5)1(6)7/h3-8H,9H2,1-2H3,(H,17,19);2-7H,8H2,1H3,(H3,16,17)(H,18,20);(H,6,7).
What are the key properties of 5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid?
5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 796.89 g/mol, XLogP of 5.87, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamimidoyl-2-methylsulfanyl-N-phenacylthiophene-3-carboxamide;methyl 5-methylsulfanyl-4-(phenacylcarbamoyl)thiophene-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159196911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).