ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate

C18H17N3O4S — CID 17442618

IUPACethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1nn(CC)c(=O)c2ccccc12
InChIInChI=1S/C18H17N3O4S/c1-3-21-17(23)12-8-6-5-7-11(12)14(20-21)15(22)19-16-13(9-10-26-16)18(24)25-4-2/h5-10H,3-4H2,1-2H3,(H,19,22)
InChIKeyCGQSCQSNNBGIEG-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate

ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 17442618) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate
PubChem CID17442618
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Nameethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1nn(CC)c(=O)c2ccccc12
InChIInChI=1S/C18H17N3O4S/c1-3-21-17(23)12-8-6-5-7-11(12)14(20-21)15(22)19-16-13(9-10-26-16)18(24)25-4-2/h5-10H,3-4H2,1-2H3,(H,19,22)
InChIKeyCGQSCQSNNBGIEG-UHFFFAOYSA-N
XLogP2.91
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate (CID 17442618) is ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)c1nn(CC)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is CGQSCQSNNBGIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-3-21-17(23)12-8-6-5-7-11(12)14(20-21)15(22)19-16-13(9-10-26-16)18(24)25-4-2/h5-10H,3-4H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate?
ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 17442618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).