N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide

C19H18ClN3O2S — CID 36897114

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C19H18ClN3O2S/c1-3-10-22(11-14-8-9-17(20)26-14)18(24)12-23-19(25)16-7-5-4-6-15(16)13(2)21-23/h3-9H,1,10-12H2,2H3
InChIKeyZZXGMROBCJDLHQ-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.63
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide (PubChem CID 36897114) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide
PubChem CID36897114
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C19H18ClN3O2S/c1-3-10-22(11-14-8-9-17(20)26-14)18(24)12-23-19(25)16-7-5-4-6-15(16)13(2)21-23/h3-9H,1,10-12H2,2H3
InChIKeyZZXGMROBCJDLHQ-UHFFFAOYSA-N
XLogP3.63
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide (CID 36897114) is N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide is C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1nc(C)c2ccccc2c1=O.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide?
The InChIKey is ZZXGMROBCJDLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-3-10-22(11-14-8-9-17(20)26-14)18(24)12-23-19(25)16-7-5-4-6-15(16)13(2)21-23/h3-9H,1,10-12H2,2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide has a molecular weight of 387.89 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 36897114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).