ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate

C21H25FN4O3S2 — CID 27791026

IUPACethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(CCC(N)=O)n1CC(C)C
InChIInChI=1S/C21H25FN4O3S2/c1-4-29-20(28)19-13(18-14(22)6-5-7-15(18)31-19)11-30-21-25-24-17(9-8-16(23)27)26(21)10-12(2)3/h5-7,12H,4,8-11H2,1-3H3,(H2,23,27)
InChIKeyPCPLJEMXGQERRX-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.17
Rot. Bonds10

About ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 27791026) has the molecular formula C21H25FN4O3S2 and a molecular weight of 464.59 g/mol. Its IUPAC name is ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID27791026
Molecular FormulaC21H25FN4O3S2
Molecular Weight464.59 g/mol
Exact Mass464.14
IUPAC Nameethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(CCC(N)=O)n1CC(C)C
InChIInChI=1S/C21H25FN4O3S2/c1-4-29-20(28)19-13(18-14(22)6-5-7-15(18)31-19)11-30-21-25-24-17(9-8-16(23)27)26(21)10-12(2)3/h5-7,12H,4,8-11H2,1-3H3,(H2,23,27)
InChIKeyPCPLJEMXGQERRX-UHFFFAOYSA-N
XLogP4.17
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 24613884
3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 51202626
3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46822650
ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 135928346
3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624090
3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 46822901
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 29252467
3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963883
ethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylate
CID 7716076
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963340
3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963720

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 27791026) is ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nnc(CCC(N)=O)n1CC(C)C.
What is the InChIKey of ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is PCPLJEMXGQERRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S2/c1-4-29-20(28)19-13(18-14(22)6-5-7-15(18)31-19)11-30-21-25-24-17(9-8-16(23)27)26(21)10-12(2)3/h5-7,12H,4,8-11H2,1-3H3,(H2,23,27).
What are the key properties of ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 27791026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).