(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate

C18H14N4O5S — CID 7541449

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H14N4O5S/c1-2-26-18(25)14-12(11(7-19)15(20)28-14)8-27-17(24)13-9-5-3-4-6-10(9)16(23)22-21-13/h3-6H,2,8,20H2,1H3,(H,22,23)
InChIKeyWAXQQYCPDDBWIT-UHFFFAOYSA-N
MW398.40 g/mol
LogP1.97
Rot. Bonds5

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7541449) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7541449
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H14N4O5S/c1-2-26-18(25)14-12(11(7-19)15(20)28-14)8-27-17(24)13-9-5-3-4-6-10(9)16(23)22-21-13/h3-6H,2,8,20H2,1H3,(H,22,23)
InChIKeyWAXQQYCPDDBWIT-UHFFFAOYSA-N
XLogP1.97
TPSA148.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 7763644
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
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate
CID 16515050
ethyl 5-amino-4-cyano-3-[[2-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thiophene-2-carboxylate
CID 9132883
(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-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
CID 2112443
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate (CID 7541449) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is WAXQQYCPDDBWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c1-2-26-18(25)14-12(11(7-19)15(20)28-14)8-27-17(24)13-9-5-3-4-6-10(9)16(23)22-21-13/h3-6H,2,8,20H2,1H3,(H,22,23).
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 398.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 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 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7541449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).