methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate

C10H10F3NO4S2 — CID 630109

IUPACmethyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)CSc1sc(C(=O)OC)c(N)c1C(F)(F)F
InChIInChI=1S/C10H10F3NO4S2/c1-17-4(15)3-19-9-5(10(11,12)13)6(14)7(20-9)8(16)18-2/h3,14H2,1-2H3
InChIKeyYHYWNFANMRQZCN-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.40
Rot. Bonds4

About methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate

methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 630109) has the molecular formula C10H10F3NO4S2 and a molecular weight of 329.32 g/mol. Its IUPAC name is methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID630109
Molecular FormulaC10H10F3NO4S2
Molecular Weight329.32 g/mol
Exact Mass329.00
IUPAC Namemethyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)CSc1sc(C(=O)OC)c(N)c1C(F)(F)F
InChIInChI=1S/C10H10F3NO4S2/c1-17-4(15)3-19-9-5(10(11,12)13)6(14)7(20-9)8(16)18-2/h3,14H2,1-2H3
InChIKeyYHYWNFANMRQZCN-UHFFFAOYSA-N
XLogP2.40
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate (CID 630109) is methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)CSc1sc(C(=O)OC)c(N)c1C(F)(F)F.
What is the InChIKey of methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is YHYWNFANMRQZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S2/c1-17-4(15)3-19-9-5(10(11,12)13)6(14)7(20-9)8(16)18-2/h3,14H2,1-2H3.
What are the key properties of methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate?
methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-4-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 630109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).