ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate

C14H16ClN3O3 — CID 124928034

IUPACethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)NC)=C1\NCc2ccc(Cl)cc2N1
InChIInChI=1S/C14H16ClN3O3/c1-3-21-14(20)11(13(19)16-2)12-17-7-8-4-5-9(15)6-10(8)18-12/h4-6,17-18H,3,7H2,1-2H3,(H,16,19)/b12-11+
InChIKeyVPVKUXYUXYFEIP-VAWYXSNFSA-N
MW309.75 g/mol
LogP1.38
Rot. Bonds3

About ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate

ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate (PubChem CID 124928034) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate
PubChem CID124928034
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Nameethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)NC)=C1\NCc2ccc(Cl)cc2N1
InChIInChI=1S/C14H16ClN3O3/c1-3-21-14(20)11(13(19)16-2)12-17-7-8-4-5-9(15)6-10(8)18-12/h4-6,17-18H,3,7H2,1-2H3,(H,16,19)/b12-11+
InChIKeyVPVKUXYUXYFEIP-VAWYXSNFSA-N
XLogP1.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-chloro-1,2-dihydroisoquinoline-3-carboxylate
CID 146184837
ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
CID 3614355
diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate
CID 71483490
ethyl 5-chloro-2-(propylamino)-1,3-dihydroindene-2-carboxylate
CID 113291830
diethyl 2-[[(3-chloro-5,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-6-ylidene)amino]methylidene]propanedioate
CID 135747182
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484
ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate
CID 3100281
diethyl 2-[(6-chloro-3-oxo-2,4-dihydroquinoxalin-1-yl)methylidene]propanedioate
CID 139216848
ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
CID 113291841
6-chloro-3,4-dihydro-1H-quinolin-2-one;ethyl acetate
CID 161287321
ethyl 1-amino-5-chloro-2,3-dihydroindene-1-carboxylate
CID 56646988
ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate
CID 146095225

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate?
The IUPAC name of ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate (CID 124928034) is ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate is CCOC(=O)/C(C(=O)NC)=C1\NCc2ccc(Cl)cc2N1.
What is the InChIKey of ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate?
The InChIKey is VPVKUXYUXYFEIP-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-3-21-14(20)11(13(19)16-2)12-17-7-8-4-5-9(15)6-10(8)18-12/h4-6,17-18H,3,7H2,1-2H3,(H,16,19)/b12-11+.
What are the key properties of ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate?
ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate has a molecular weight of 309.75 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 124928034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).