methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate

C25H27N3O4S — CID 18982066

IUPACmethyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N\O)cc1)c1sc(C)cc1C(=O)OC
InChIInChI=1S/C25H27N3O4S/c1-4-7-22(29)28(24-21(25(30)32-3)14-16(2)33-24)15-17-10-12-18(13-11-17)19-8-5-6-9-20(19)23(26)27-31/h5-6,8-14,31H,4,7,15H2,1-3H3,(H2,26,27)
InChIKeyDBHGHGJMPJHBRY-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.94
Rot. Bonds8

About methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 18982066) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID18982066
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Namemethyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N\O)cc1)c1sc(C)cc1C(=O)OC
InChIInChI=1S/C25H27N3O4S/c1-4-7-22(29)28(24-21(25(30)32-3)14-16(2)33-24)15-17-10-12-18(13-11-17)19-8-5-6-9-20(19)23(26)27-31/h5-6,8-14,31H,4,7,15H2,1-3H3,(H2,26,27)
InChIKeyDBHGHGJMPJHBRY-UHFFFAOYSA-N
XLogP4.94
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate (CID 18982066) is methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate is CCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N\O)cc1)c1sc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is DBHGHGJMPJHBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-7-22(29)28(24-21(25(30)32-3)14-16(2)33-24)15-17-10-12-18(13-11-17)19-8-5-6-9-20(19)23(26)27-31/h5-6,8-14,31H,4,7,15H2,1-3H3,(H2,26,27).
What are the key properties of methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 18982066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).