methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate

C14H13F3N4O4S — CID 4766424

IUPACmethyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)nn2C)c(C(N)=O)c1C
InChIInChI=1S/C14H13F3N4O4S/c1-5-8(10(18)22)12(26-9(5)13(24)25-3)19-11(23)6-4-7(14(15,16)17)20-21(6)2/h4H,1-3H3,(H2,18,22)(H,19,23)
InChIKeyQYWSNNWAFBIEKC-UHFFFAOYSA-N
MW390.34 g/mol
LogP1.95
Rot. Bonds4

About methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate

methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 4766424) has the molecular formula C14H13F3N4O4S and a molecular weight of 390.34 g/mol. Its IUPAC name is methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate
PubChem CID4766424
Molecular FormulaC14H13F3N4O4S
Molecular Weight390.34 g/mol
Exact Mass390.06
IUPAC Namemethyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)nn2C)c(C(N)=O)c1C
InChIInChI=1S/C14H13F3N4O4S/c1-5-8(10(18)22)12(26-9(5)13(24)25-3)19-11(23)6-4-7(14(15,16)17)20-21(6)2/h4H,1-3H3,(H2,18,22)(H,19,23)
InChIKeyQYWSNNWAFBIEKC-UHFFFAOYSA-N
XLogP1.95
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
Ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 1111137
ethyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 996760
isopropyl 4,5-dimethyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1022829
methyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 1229825
diethyl 3-methyl-5-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-2,4-thiophenedicarboxylate
CID 1100790
ethyl 2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1111138
diethyl 5-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 1100797
ethyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3-thiophenecarboxylate
CID 747857
ethyl 6-acetyl-2-(1-methyl-1H-pyrazole-3-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 42110948
6-ethyl 3-methyl 2-(1-methyl-1H-pyrazole-3-carboxamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
CID 42110949
6-ethyl 3-methyl 2-(1-ethyl-1H-pyrazole-5-carboxamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
CID 42111284

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate (CID 4766424) is methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)nn2C)c(C(N)=O)c1C.
What is the InChIKey of methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is QYWSNNWAFBIEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4S/c1-5-8(10(18)22)12(26-9(5)13(24)25-3)19-11(23)6-4-7(14(15,16)17)20-21(6)2/h4H,1-3H3,(H2,18,22)(H,19,23).
What are the key properties of methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate?
methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 390.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-3-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 4766424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).