(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate

C21H17N3O4S2 — CID 16515050

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C21H17N3O4S2/c1-2-27-21(26)17-16(15(11-22)18(23)30-17)12-28-20(25)14-9-6-10-24-19(14)29-13-7-4-3-5-8-13/h3-10H,2,12,23H2,1H3
InChIKeyQAUHBOGZOKZRGX-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.28
Rot. Bonds7

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 16515050) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID16515050
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C21H17N3O4S2/c1-2-27-21(26)17-16(15(11-22)18(23)30-17)12-28-20(25)14-9-6-10-24-19(14)29-13-7-4-3-5-8-13/h3-10H,2,12,23H2,1H3
InChIKeyQAUHBOGZOKZRGX-UHFFFAOYSA-N
XLogP4.28
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425859
ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[[2-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thiophene-2-carboxylate
CID 9132883
ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 7763644
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 7541449
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
CID 7229364
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16524340

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate (CID 16515050) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cccnc1Sc1ccccc1.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is QAUHBOGZOKZRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-2-27-21(26)17-16(15(11-22)18(23)30-17)12-28-20(25)14-9-6-10-24-19(14)29-13-7-4-3-5-8-13/h3-10H,2,12,23H2,1H3.
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 16515050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).