(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium

C15H18N3O3S+ — CID 9332347

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium
SMILESCCOC(=O)c1sc(N)c(C#N)c1C[NH+](C)Cc1ccco1
InChIInChI=1S/C15H17N3O3S/c1-3-20-15(19)13-12(11(7-16)14(17)22-13)9-18(2)8-10-5-4-6-21-10/h4-6H,3,8-9,17H2,1-2H3/p+1
InChIKeyIGYZPFXIBDGBHF-UHFFFAOYSA-O
MW320.39 g/mol
LogP1.19
Rot. Bonds6

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium (PubChem CID 9332347) has the molecular formula C15H18N3O3S+ and a molecular weight of 320.39 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium
PubChem CID9332347
Molecular FormulaC15H18N3O3S+
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium
SMILESCCOC(=O)c1sc(N)c(C#N)c1C[NH+](C)Cc1ccco1
InChIInChI=1S/C15H17N3O3S/c1-3-20-15(19)13-12(11(7-16)14(17)22-13)9-18(2)8-10-5-4-6-21-10/h4-6H,3,8-9,17H2,1-2H3/p+1
InChIKeyIGYZPFXIBDGBHF-UHFFFAOYSA-O
XLogP1.19
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-4-cyano-3-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]thiophene-2-carboxylate
CID 8755562
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770528
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
CID 8583550
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate
CID 8899129
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
CID 31480940
ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium (CID 9332347) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium is CCOC(=O)c1sc(N)c(C#N)c1C[NH+](C)Cc1ccco1.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium?
The InChIKey is IGYZPFXIBDGBHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O3S/c1-3-20-15(19)13-12(11(7-16)14(17)22-13)9-18(2)8-10-5-4-6-21-10/h4-6H,3,8-9,17H2,1-2H3/p+1.
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium has a molecular weight of 320.39 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-(furan-2-ylmethyl)-methylazanium is sourced from PubChem (CID 9332347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).