methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate

C25H26F3N3O5S — CID 70204816

IUPACmethyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(CC(F)(F)F)cc1-c1cccc2c(NC(N)=O)ccc(OCCN3CCOCC3)c12
InChIInChI=1S/C25H26F3N3O5S/c1-34-23(32)22-18(13-15(37-22)14-25(26,27)28)16-3-2-4-17-19(30-24(29)33)5-6-20(21(16)17)36-12-9-31-7-10-35-11-8-31/h2-6,13H,7-12,14H2,1H3,(H3,29,30,33)
InChIKeyGSHVHRCCWXRIQC-UHFFFAOYSA-N
MW537.56 g/mol
LogP4.66
Rot. Bonds8

About methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate

methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate (PubChem CID 70204816) has the molecular formula C25H26F3N3O5S and a molecular weight of 537.56 g/mol. Its IUPAC name is methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate
PubChem CID70204816
Molecular FormulaC25H26F3N3O5S
Molecular Weight537.56 g/mol
Exact Mass537.15
IUPAC Namemethyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(CC(F)(F)F)cc1-c1cccc2c(NC(N)=O)ccc(OCCN3CCOCC3)c12
InChIInChI=1S/C25H26F3N3O5S/c1-34-23(32)22-18(13-15(37-22)14-25(26,27)28)16-3-2-4-17-19(30-24(29)33)5-6-20(21(16)17)36-12-9-31-7-10-35-11-8-31/h2-6,13H,7-12,14H2,1H3,(H3,29,30,33)
InChIKeyGSHVHRCCWXRIQC-UHFFFAOYSA-N
XLogP4.66
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 18628987
methyl 5-tert-butyl-1-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrrole-2-carboxylate
CID 18406693
3-(2,3-dimethoxyphenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553486
1-(2-ethoxy-5-trimethylsilylphenyl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 11409584
4-(dimethylamino)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553215
4-methyl-3-morpholin-4-yl-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553258
[2-(carbamoylamino)-5-[4-(2-morpholin-4-ylethoxy)-1-benzothiophen-2-yl]thiophen-3-yl] carbamate
CID 69356386
4-cyano-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553360
N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-(2-phenoxyphenyl)benzamide
CID 59553162
2,2-difluoro-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetic acid
CID 59379811
ethyl N-[3-tert-butyl-N-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoyl]anilino]carbamate
CID 59379852
2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 44588777

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate (CID 70204816) is methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate is COC(=O)c1sc(CC(F)(F)F)cc1-c1cccc2c(NC(N)=O)ccc(OCCN3CCOCC3)c12.
What is the InChIKey of methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate?
The InChIKey is GSHVHRCCWXRIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5S/c1-34-23(32)22-18(13-15(37-22)14-25(26,27)28)16-3-2-4-17-19(30-24(29)33)5-6-20(21(16)17)36-12-9-31-7-10-35-11-8-31/h2-6,13H,7-12,14H2,1H3,(H3,29,30,33).
What are the key properties of methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate?
methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate has a molecular weight of 537.56 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(carbamoylamino)-8-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-5-(2,2,2-trifluoroethyl)thiophene-2-carboxylate is sourced from PubChem (CID 70204816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).