methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate

C15H13NO3S — CID 104586668

IUPACmethyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2ccc3sccc3c2)c1
InChIInChI=1S/C15H13NO3S/c1-18-15(17)11-7-13(19-9-11)8-16-12-2-3-14-10(6-12)4-5-20-14/h2-7,9,16H,8H2,1H3
InChIKeyAITSTYOUILXSFN-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.89
Rot. Bonds4

About methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate

methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate (PubChem CID 104586668) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate
PubChem CID104586668
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Namemethyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNc2ccc3sccc3c2)c1
InChIInChI=1S/C15H13NO3S/c1-18-15(17)11-7-13(19-9-11)8-16-12-2-3-14-10(6-12)4-5-20-14/h2-7,9,16H,8H2,1H3
InChIKeyAITSTYOUILXSFN-UHFFFAOYSA-N
XLogP3.89
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
methyl 5-[(4-chloro-3-methoxyanilino)methyl]furan-3-carboxylate
CID 107272142
methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate
CID 107788621
methyl 5-[(3-chloro-4-methoxyanilino)methyl]furan-3-carboxylate
CID 104585623
methyl 5-[[(6-fluoro-3-pyridinyl)amino]methyl]furan-3-carboxylate
CID 104586718
methyl 5-[(4-sulfamoylanilino)methyl]furan-3-carboxylate
CID 104607981
methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate
CID 104608199
methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate
CID 2423033
methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate
CID 104607899
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-benzothiophen-5-amine
CID 43781993
5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid
CID 113432435
N-[2-(2-methoxyethoxy)ethyl]-1-benzothiophen-5-amine
CID 65473732

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate (CID 104586668) is methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNc2ccc3sccc3c2)c1.
What is the InChIKey of methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate?
The InChIKey is AITSTYOUILXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-18-15(17)11-7-13(19-9-11)8-16-12-2-3-14-10(6-12)4-5-20-14/h2-7,9,16H,8H2,1H3.
What are the key properties of methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate?
methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104586668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).