(Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate

C16H11F3NO4S- — CID 134095767

IUPAC(Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)/C=C(\[O-])C(F)(F)F
InChIInChI=1S/C16H12F3NO4S/c1-24-15(23)14-10(20-13(22)8-12(21)16(17,18)19)7-11(25-14)9-5-3-2-4-6-9/h2-8,21H,1H3,(H,20,22)/p-1/b12-8-
InChIKeyHMSHCJVARBNGSZ-WQLSENKSSA-M
MW370.33 g/mol
LogP2.95
Rot. Bonds4

About (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate

(Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate (PubChem CID 134095767) has the molecular formula C16H11F3NO4S- and a molecular weight of 370.33 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate
PubChem CID134095767
Molecular FormulaC16H11F3NO4S-
Molecular Weight370.33 g/mol
Exact Mass370.04
IUPAC Name(Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)/C=C(\[O-])C(F)(F)F
InChIInChI=1S/C16H12F3NO4S/c1-24-15(23)14-10(20-13(22)8-12(21)16(17,18)19)7-11(25-14)9-5-3-2-4-6-9/h2-8,21H,1H3,(H,20,22)/p-1/b12-8-
InChIKeyHMSHCJVARBNGSZ-WQLSENKSSA-M
XLogP2.95
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate with MolForge

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Related Compounds

methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8718962
methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 5018015
4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid
CID 2814790
methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565786
methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565351
methyl 3-(1-hydroxypropan-2-ylamino)-5-phenylthiophene-2-carboxylate
CID 59752386
methyl 5-(4-methoxyphenyl)-3-(methylamino)thiophene-2-carboxylate
CID 142601231
methyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040700
2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate
CID 59871706
sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate
CID 165455794
methyl 3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 3268360
methyl 5-phenyl-3-phenylmethoxythiophene-2-carboxylate
CID 14154188

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate?
The IUPAC name of (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate (CID 134095767) is (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)/C=C(\[O-])C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate?
The InChIKey is HMSHCJVARBNGSZ-WQLSENKSSA-M. The full InChI is InChI=1S/C16H12F3NO4S/c1-24-15(23)14-10(20-13(22)8-12(21)16(17,18)19)7-11(25-14)9-5-3-2-4-6-9/h2-8,21H,1H3,(H,20,22)/p-1/b12-8-.
What are the key properties of (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate?
(Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate has a molecular weight of 370.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate is sourced from PubChem (CID 134095767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).