methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate

C26H27F3N4O4S2 — CID 3145736

IUPACmethyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C
InChIInChI=1S/C26H27F3N4O4S2/c1-6-33(7-2)23(35)20-14(3)19(24(36)37-5)22(39-20)32-21(34)15(4)38-25-30-17(16-11-9-8-10-12-16)13-18(31-25)26(27,28)29/h8-13,15H,6-7H2,1-5H3,(H,32,34)
InChIKeyQVFXXOKSIDZVDT-UHFFFAOYSA-N
MW580.65 g/mol
LogP5.92
Rot. Bonds9

About methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate (PubChem CID 3145736) has the molecular formula C26H27F3N4O4S2 and a molecular weight of 580.65 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate
PubChem CID3145736
Molecular FormulaC26H27F3N4O4S2
Molecular Weight580.65 g/mol
Exact Mass580.14
IUPAC Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C
InChIInChI=1S/C26H27F3N4O4S2/c1-6-33(7-2)23(35)20-14(3)19(24(36)37-5)22(39-20)32-21(34)15(4)38-25-30-17(16-11-9-8-10-12-16)13-18(31-25)26(27,28)29/h8-13,15H,6-7H2,1-5H3,(H,32,34)
InChIKeyQVFXXOKSIDZVDT-UHFFFAOYSA-N
XLogP5.92
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Methylethyl 4-{2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetylam ino}benzoate
CID 1152409
2-[[1-oxo-2-(2-pyrimidinylthio)ethyl]amino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2007903
Ethyl 4-cyano-3-methyl-5-[({[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2224508
Ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2361759
Methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2412452
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
Ethyl 2-(2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 3144661
2-Ethyl 4-methyl 3-methyl-5-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-2,4-dicarboxylate
CID 3145726
Ethyl 4-cyano-3-methyl-5-({[(4-methyl-6-phenyl-2-pyrimidinyl)thio]acetyl}amino)-2-thiophenecarboxylate
CID 2229882
Ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 24687983
Ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2091218
Ethyl 2-({[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}amino)-4-phenyl-3-thiophenecarboxylate
CID 2130669

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate (CID 3145736) is methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate?
The InChIKey is QVFXXOKSIDZVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4S2/c1-6-33(7-2)23(35)20-14(3)19(24(36)37-5)22(39-20)32-21(34)15(4)38-25-30-17(16-11-9-8-10-12-16)13-18(31-25)26(27,28)29/h8-13,15H,6-7H2,1-5H3,(H,32,34).
What are the key properties of methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate has a molecular weight of 580.65 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-4-methyl-2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 3145736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).